NIST 08021522483D 1 1.00000 -1408.49222 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 98 97 0 0 0 0 0 0 0 0999 V2000 241.8697 29.1883 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 241.4688 30.1712 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 240.2428 30.8843 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 242.0134 30.4235 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 243.0133 28.4057 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 240.1294 32.3272 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 244.3264 29.0877 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 238.8329 33.0162 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 245.5496 28.2363 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 238.7403 34.4757 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 246.8790 28.9299 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 237.4360 35.1705 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 248.1139 28.0973 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 237.3603 36.6379 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 249.4388 28.8104 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 236.0508 37.3325 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 250.6798 27.9857 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 235.9838 38.8035 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 252.0007 28.7127 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 234.6704 39.4972 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 253.2459 27.8929 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 234.6076 40.9698 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 254.5636 28.6294 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 233.2920 41.6631 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 255.8120 27.8129 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 233.2308 43.1360 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 257.1271 28.5559 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 231.9129 43.8207 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 258.3781 27.7418 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 259.6912 28.4892 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 260.9439 27.6768 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 262.2558 28.4267 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 263.5098 27.6157 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 264.8145 28.3740 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 240.2554 30.8353 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 239.3660 30.3020 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 242.9507 28.2368 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 242.8978 27.4522 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 240.2028 32.3255 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 240.9933 32.9023 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 244.3251 29.3000 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 244.3768 30.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 238.7494 32.9780 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 237.9706 32.4542 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 245.5207 27.9989 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 245.5017 27.2725 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 238.8434 34.5158 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 239.5948 35.0378 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 246.9088 29.1716 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 246.9200 29.8930 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 237.3230 35.1142 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 236.5823 34.6192 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 248.0741 27.8413 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 248.0836 27.1406 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 237.4860 36.6955 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 238.2086 37.1900 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 249.4776 29.0704 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 249.4656 29.7658 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 235.9194 37.2673 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 235.2032 36.7860 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 250.6358 27.7162 1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 250.6612 27.0351 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 236.1237 38.8694 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 236.8273 39.3508 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 252.0433 28.9856 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 252.0175 29.6619 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 234.5274 39.4282 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 233.8274 38.9525 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 253.2007 27.6141 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 253.2344 26.9469 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 234.7559 41.0390 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 235.4480 41.5152 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 254.6073 28.9110 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 254.5742 29.5742 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 233.1417 41.5939 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 232.4511 41.1195 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 255.7671 27.5279 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 255.8048 26.8701 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 233.3819 43.2056 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 234.0696 43.6796 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 257.1707 28.8431 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 257.1339 29.4978 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 231.9006 44.8694 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 231.7511 43.8002 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 231.0577 43.3197 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 258.3340 27.4525 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 258.3734 26.8011 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 259.7341 28.7801 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 259.6956 29.4292 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 260.9007 27.3845 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 260.9408 26.7376 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 262.2995 28.7202 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 262.2600 29.3655 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 263.4663 27.3217 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 263.5076 26.6787 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 265.6904 27.7688 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 264.9038 28.6511 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 264.8618 29.2989 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 2 0 3 6 1 0 5 7 1 0 6 8 1 0 7 9 1 0 8 10 1 0 9 11 1 0 10 12 1 0 11 13 1 0 12 14 1 0 13 15 1 0 14 16 1 0 15 17 1 0 16 18 1 0 17 19 1 0 18 20 1 0 19 21 1 0 20 22 1 0 21 23 1 0 22 24 1 0 23 25 1 0 24 26 1 0 25 27 1 0 26 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 3 35 1 0 3 36 1 0 5 37 1 0 5 38 1 0 6 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 8 43 1 0 8 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 10 48 1 0 11 49 1 0 11 50 1 0 12 51 1 0 12 52 1 0 13 53 1 0 13 54 1 0 14 55 1 0 14 56 1 0 15 57 1 0 15 58 1 0 16 59 1 0 16 60 1 0 17 61 1 0 17 62 1 0 18 63 1 0 18 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 21 69 1 0 21 70 1 0 22 71 1 0 22 72 1 0 23 73 1 0 23 74 1 0 24 75 1 0 24 76 1 0 25 77 1 0 25 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 34 98 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-08-02 > 3234-81-9 > B3LYP/6-31G* > 1.4141 debye > -1408.49222255 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.7017 0.0564 9.8555 0.0794 11.2080 0.0925 16.5010 0.0055 24.1439 0.0880 26.2512 0.4561 30.8630 0.0190 35.7789 0.1194 37.1362 0.0345 42.1030 0.0429 44.1727 0.3245 51.3206 0.0451 54.8588 0.1386 59.3353 0.4387 64.0820 0.2161 73.2685 0.2320 77.5050 0.0513 79.6389 0.1007 83.2907 0.0151 90.7584 0.4613 99.6977 0.0290 105.7582 0.1187 108.8596 0.1248 113.7945 0.3698 117.3896 0.0906 121.8364 0.5510 128.3053 0.0487 134.0241 0.0635 138.3684 0.1430 141.2453 0.2624 146.9569 0.2454 149.6205 0.0061 150.9400 0.0627 161.7696 0.0419 168.1907 0.0191 169.3741 0.0300 173.1001 0.0195 176.4216 0.0026 180.6815 0.1176 182.6314 0.3924 188.2970 0.5103 222.5381 0.3195 244.3711 0.3501 247.1131 0.0073 248.9127 0.0173 253.4960 0.9551 272.9902 1.6659 306.1473 4.8997 314.3745 4.8294 329.3391 0.2307 355.7305 8.3514 373.8487 2.1339 390.4320 0.5355 419.6295 0.9530 428.4481 1.1182 442.5513 1.8344 469.2026 0.5291 484.2494 0.6244 498.3841 1.0687 504.9146 0.0790 517.5476 0.5458 522.2423 0.2243 531.8286 0.3793 628.6220 7.7664 710.4134 4.9435 738.1107 0.5089 738.5707 7.5217 738.8239 0.0044 738.9772 0.3578 739.4705 10.2517 739.9161 3.5152 741.0223 0.2724 745.4152 1.7187 746.9193 0.2056 753.5849 0.1879 762.6530 2.2716 766.5847 0.5356 784.0533 0.3364 789.7716 0.3880 808.7609 0.4124 828.5088 1.3668 838.8982 0.1240 871.5814 0.8307 874.2151 0.4424 897.6522 3.1269 904.8104 1.6344 905.2578 1.7984 918.4728 3.0804 926.0179 1.0651 953.7949 1.1058 976.9540 1.8549 979.4194 5.0649 986.5857 1.3621 987.5548 0.2971 990.5927 0.9341 994.8410 6.2281 1000.7048 0.1273 1008.7059 4.9854 1014.3804 1.0078 1021.4166 5.5088 1024.9510 0.3543 1027.2777 0.4783 1030.0110 7.4782 1039.2995 0.4720 1045.7700 9.1839 1051.2662 0.6105 1054.1976 2.3118 1054.8763 0.3124 1061.9057 2.9637 1065.4096 0.4023 1068.0222 0.7543 1068.9394 6.5222 1070.9761 0.2194 1072.1155 0.0216 1073.2122 0.1455 1073.8628 0.9178 1074.8226 0.0409 1075.1717 0.3278 1075.5420 0.1858 1076.2961 0.0162 1076.7287 0.5514 1079.7388 0.7372 1096.3640 3.8268 1113.8691 5.0952 1129.1119 3.7702 1142.6144 38.9203 1152.2132 0.4601 1153.2455 2.3851 1205.0565 279.7250 1216.0528 70.7058 1222.2147 3.0504 1222.9918 16.5506 1228.1891 2.8591 1235.0910 6.6141 1237.1464 14.0918 1243.6276 12.9886 1248.5760 5.3733 1255.1621 2.9417 1264.1223 24.5679 1269.5683 7.5832 1271.0331 15.6325 1275.0622 6.9855 1291.6818 0.7507 1292.3066 7.1432 1294.2186 1.8200 1298.2052 25.3720 1312.2844 1.1800 1313.9464 0.8314 1316.9393 3.7875 1324.9048 31.9491 1328.3068 5.7890 1335.5277 2.5075 1336.6624 3.4985 1336.9641 0.0660 1339.9874 0.1756 1340.6410 0.0151 1341.3293 0.8090 1344.0816 0.3937 1344.5567 0.5071 1349.2189 0.2120 1349.3258 2.5370 1350.1029 1.0108 1350.8923 0.8319 1354.0128 1.0069 1354.6201 10.5675 1356.1985 1.1657 1356.8854 0.2816 1357.4182 0.9461 1357.9519 0.0307 1358.5305 5.9410 1359.2701 5.4454 1376.6028 1.7724 1380.5007 40.4217 1394.5193 0.3255 1401.1690 17.1194 1409.5642 1.3864 1416.9868 19.6851 1420.7735 2.2677 1426.1231 2.1662 1426.3900 1.2902 1427.0239 0.7605 1427.6825 2.4682 1428.1025 0.1706 1429.4525 0.5236 1430.2467 2.6664 1430.3946 0.6123 1430.7093 0.5789 1441.3672 0.9607 1442.9369 0.9902 1443.4142 5.3229 1495.6783 10.1990 1512.1570 3.1190 1512.5610 0.0141 1513.0458 1.7906 1513.0796 0.6333 1513.2142 0.2183 1514.0450 0.1322 1514.6019 2.8346 1515.4132 0.0582 1515.5496 0.4467 1516.1385 0.2164 1516.8148 1.5195 1517.9133 0.1066 1518.2804 0.3049 1518.5750 1.5650 1518.8762 0.3136 1520.6962 0.1378 1523.6545 0.8998 1524.1493 0.1767 1528.1046 0.4896 1529.1549 1.5243 1529.7794 5.6317 1529.9902 5.0725 1532.2354 0.2325 1534.8673 0.7641 1536.2099 0.6931 1539.7465 0.5999 1539.8256 1.1926 1542.6558 1.3244 1543.7194 0.2951 1544.7789 0.1466 1546.1147 7.6076 1546.3789 5.8349 1816.0344 160.8520 3008.7494 0.0221 3009.1415 0.1876 3009.3882 0.0637 3009.5153 0.0860 3010.1609 2.1992 3010.3299 0.1299 3010.8568 0.0115 3011.7790 0.7123 3011.9246 0.5720 3012.5797 0.2171 3012.6433 0.1946 3013.8956 0.2753 3014.1112 1.3949 3014.3711 0.2570 3015.7667 0.4320 3016.7897 3.1195 3016.9306 5.5282 3019.9329 0.0740 3021.9901 0.5892 3023.3084 4.3880 3026.3492 0.6491 3026.4180 31.1719 3028.6290 5.4037 3029.0219 237.3274 3029.8675 431.0087 3030.0809 1.7038 3030.5735 3.4096 3030.7553 0.0186 3030.9552 0.7844 3031.5063 3.6519 3031.5107 1.4280 3032.2421 1.1192 3032.6588 2.3415 3034.6029 0.9344 3034.7724 1.3529 3037.2355 0.3158 3039.2739 3.6659 3040.2708 0.5627 3041.1143 44.8402 3041.3626 44.0847 3044.3490 3.4375 3045.4355 24.4548 3047.7096 15.3747 3048.6026 24.8014 3050.7448 7.3209 3056.0385 1.9873 3056.0776 1.0538 3061.8329 4.4411 3064.1695 13.8032 3067.3218 0.3683 3071.4495 0.5809 3072.2804 23.1432 3076.4221 6.8729 3077.1455 261.5284 3079.3013 418.3871 3083.0202 40.6194 3088.0430 14.1674 3096.8998 37.8763 3105.7023 68.8975 3105.9981 70.0720 3107.0823 48.7679 3110.1298 45.6379 3110.2110 46.1283 3139.1527 28.9327 > 0.12747 GHz 0.00915 GHz 0.00856 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$