NIST 07171505263D 1 1.00000 -1251.23734 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 86 85 0 0 0 0 0 0 0 0999 V2000 206.8445 29.1649 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 206.4204 30.1218 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 205.1883 30.8286 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 206.9513 30.3582 1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 207.9972 28.3916 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 205.0623 32.2655 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 209.3021 29.1039 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 203.7592 32.9474 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 210.5355 28.2645 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 203.6560 34.4020 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 211.8569 28.9827 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 202.3453 35.0902 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 213.1006 28.1610 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 202.2604 36.5534 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 214.4183 28.8931 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 200.9448 37.2419 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 215.6668 28.0780 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 200.8693 38.7091 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 216.9814 28.8196 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 199.5510 39.3977 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 218.2329 28.0081 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 199.4792 40.8662 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 219.5452 28.7559 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 198.1586 41.5462 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 220.7990 27.9467 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 222.1096 28.6985 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 223.3649 27.8906 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 224.6744 28.6445 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 225.9309 27.8377 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 227.2333 28.5998 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 205.2019 30.7906 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 204.3166 30.2359 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 207.9272 28.1962 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 207.9027 27.4492 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 205.1369 32.2533 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 205.9205 32.8519 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 209.3077 29.3400 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 209.3309 30.0563 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 203.6739 32.9184 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 202.9023 32.3750 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 210.5030 28.0076 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 210.5054 27.3097 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 203.7617 34.4331 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 204.5050 34.9744 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 211.8905 29.2423 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 211.8808 29.9373 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 202.2292 35.0419 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 201.4969 34.5293 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 213.0597 27.8912 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 213.0840 27.2108 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 202.3891 36.6031 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 203.1034 37.1149 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 214.4585 29.1655 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 214.4319 29.8425 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 200.8103 37.1843 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 200.1024 36.6864 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 215.6232 27.7994 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 215.6585 27.1318 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 201.0113 38.7673 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 201.7084 39.2651 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 217.0239 29.1005 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 216.9883 29.7648 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 199.4058 39.3375 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 198.7115 38.8448 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 218.1889 27.7236 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 218.2293 27.0649 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 199.6258 40.9269 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 200.3164 41.4190 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 219.5881 29.0425 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 219.5483 29.6983 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 198.1386 42.5920 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 198.0008 41.5346 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 197.3047 41.0359 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 220.7556 27.6581 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 220.7979 27.0055 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 222.1519 28.9887 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 222.1106 29.6389 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 223.3223 27.5991 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 223.3651 26.9509 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 224.7174 28.9373 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 224.6755 29.5838 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 225.8881 27.5445 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 225.9316 26.9002 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 228.1110 27.9976 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 227.3219 28.8762 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 227.2776 29.5254 0.6386 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 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 3 31 1 0 3 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 7 37 1 0 7 38 1 0 8 39 1 0 8 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 11 46 1 0 12 47 1 0 12 48 1 0 13 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 15 53 1 0 15 54 1 0 16 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 0 19 62 1 0 20 63 1 0 20 64 1 0 21 65 1 0 21 66 1 0 22 67 1 0 22 68 1 0 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 30 86 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. > 2015-07-17 > 20834-06-4 > B3LYP/6-31G* > 1.4139 debye > -1251.23733957 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.6080 0.0298 12.8097 0.0511 15.3676 0.1570 19.3887 0.0081 28.1622 0.1405 31.9112 0.5111 34.9511 0.0538 38.7707 0.1733 41.1737 0.1070 50.8726 0.1822 53.2137 0.2312 59.4405 0.1542 61.9522 0.0627 71.4326 0.4678 80.5888 0.3351 87.9545 0.1829 89.5079 0.1253 96.7189 0.0418 98.5352 0.0046 107.1788 0.6759 114.9606 0.0450 119.9446 0.0669 131.2969 0.0772 133.8862 0.3519 138.8454 0.1250 142.2607 0.0202 148.1837 0.5461 157.0129 0.1115 158.0912 0.1115 163.8344 0.0751 165.4901 0.1901 167.8337 0.3420 172.0099 0.3168 175.5580 0.0072 180.5781 0.0302 224.3933 0.3077 226.3044 0.5942 246.9509 0.0011 249.4312 0.0038 251.3644 0.7233 293.0810 0.6419 301.7259 1.1627 309.3460 8.9758 334.3542 6.6157 368.6742 1.1604 380.2933 2.9814 414.5335 2.4306 424.3940 2.0916 442.1213 0.3058 470.7953 0.4018 493.5662 0.8657 495.6459 1.0350 509.0658 0.3891 520.2925 0.4708 530.8068 0.4496 630.2452 7.9105 711.1174 4.8715 738.0964 5.3664 738.4360 1.9798 738.9517 0.1873 739.1870 4.1816 740.0654 5.9841 743.0330 3.0740 743.3639 0.1429 750.7193 1.3923 757.7599 0.4442 763.5909 0.2097 782.0743 1.0902 787.3853 1.6864 809.4081 0.2392 832.4710 0.3646 843.0002 0.4259 879.0591 0.5910 886.7076 1.4093 902.8552 5.7793 905.1117 2.6716 905.6006 0.1718 931.6076 1.8507 948.0838 0.0872 972.2851 2.2696 980.7314 6.1154 987.5450 1.6440 993.0050 0.2845 997.6855 6.6504 1006.8608 1.1641 1008.1674 1.0429 1012.8203 2.0241 1013.9546 4.3249 1027.8272 10.6926 1034.5795 0.9362 1037.2333 1.0669 1047.5937 1.0169 1048.2899 0.3063 1053.7010 8.3806 1059.0245 6.5322 1060.9963 1.1757 1066.0759 2.2021 1068.3365 0.3395 1071.5733 0.1956 1072.9285 0.8225 1074.4261 0.0840 1074.6355 0.0324 1075.3402 0.2023 1075.5055 0.1816 1076.5896 0.7361 1077.6786 0.9453 1087.8877 3.5458 1104.5388 5.4075 1125.1437 3.8808 1142.3164 41.0801 1151.3751 0.5436 1153.1169 2.6766 1205.6257 267.7699 1216.2110 78.1418 1223.5780 3.9403 1224.8205 21.5100 1230.9376 2.6217 1240.0160 3.5444 1242.0841 21.8106 1251.1595 12.0155 1254.6385 7.3554 1262.6125 3.7700 1275.1250 30.8484 1279.0401 0.8766 1282.8328 15.4467 1285.1818 13.9040 1303.5969 1.4647 1305.7437 0.4369 1307.2922 12.3636 1314.5676 24.4674 1324.5090 1.6664 1328.5684 1.7274 1332.5076 1.3483 1337.5449 0.1684 1339.5841 0.6489 1340.3188 2.3381 1341.6491 0.0375 1344.4889 19.2320 1346.6939 0.2381 1347.9973 2.4987 1349.3083 0.0290 1350.9144 11.0523 1352.5008 1.7678 1353.5095 10.3267 1355.5983 0.1642 1355.8780 2.8184 1357.3650 2.0461 1357.8334 0.3337 1359.3050 1.3121 1374.8594 4.6291 1378.7836 26.2619 1395.5249 0.4227 1402.5376 34.6840 1412.0681 1.0268 1419.6049 10.3176 1423.5728 2.5401 1426.9311 3.5390 1427.1196 0.5305 1428.4120 1.3749 1428.6629 3.9154 1429.7042 0.7475 1430.3390 1.0644 1430.8498 0.1927 1441.3517 0.9671 1443.0074 0.9670 1444.1583 4.7839 1496.1283 10.0212 1512.4512 2.4944 1512.7948 0.0110 1513.2021 0.1779 1513.4985 3.1289 1513.6640 0.7776 1514.6482 0.0367 1515.3550 2.2255 1515.9355 0.1624 1517.0061 0.0129 1517.4417 0.4777 1517.5295 2.3580 1519.0728 0.9988 1519.1503 0.4363 1521.1288 0.3164 1524.7335 0.6790 1525.0784 0.4987 1529.5200 0.8184 1529.8198 5.2587 1529.9964 5.3570 1531.3804 1.1993 1534.1157 0.6785 1537.5280 1.5959 1538.3251 0.2159 1541.8352 1.2339 1542.5038 0.4705 1544.4334 0.1414 1545.9511 5.5253 1546.0408 6.9111 1815.8940 161.2007 3009.1883 0.9191 3009.5024 0.1061 3009.5620 0.0732 3009.6801 0.0877 3010.8411 0.3630 3011.2788 0.9338 3011.4214 0.1669 3012.7317 0.0755 3013.3818 0.4905 3013.7375 0.0457 3014.0398 5.5082 3014.8173 1.0761 3016.0037 2.4512 3018.0757 0.1172 3019.4407 0.1573 3021.8546 4.1242 3025.2681 28.8893 3025.5110 0.1940 3028.3243 6.4326 3028.8295 179.4154 3029.8166 365.3133 3030.2200 4.1882 3030.8033 0.0412 3031.1450 2.6131 3031.2053 0.7964 3031.7394 3.7961 3032.1075 3.1517 3033.9835 1.9232 3034.0993 1.2371 3036.7823 0.3013 3038.9948 4.0547 3040.0867 0.4477 3041.1407 44.6480 3041.3717 44.2523 3044.4564 4.0449 3045.7081 33.9944 3048.0034 18.8106 3049.6997 14.7382 3051.7514 4.5277 3058.0115 3.3924 3059.2407 9.1811 3064.4540 0.1691 3068.5246 0.5027 3070.3917 18.1604 3075.4560 5.5708 3076.1382 202.4650 3079.0460 359.1457 3083.4612 39.2691 3088.5733 13.9219 3097.5417 36.4657 3105.7042 68.0674 3105.9976 70.2585 3107.6816 47.9823 3110.2036 45.3730 3110.2245 46.1866 3139.5879 29.0500 > 0.18806 GHz 0.01341 GHz 0.01258 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$