NIST 07021513123D 1 1.00000 -905.41035 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 71 70 0 0 0 0 0 0 0 0999 V2000 0.4572 -3.8318 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -2.5353 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -2.6427 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -1.3487 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8526 -1.4503 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6712 -0.1549 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 -0.2570 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 0.9800 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 2.2653 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 3.1999 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 4.4329 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 5.3792 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 6.6057 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 7.5502 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 8.7744 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 9.7099 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3306 0.6788 1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4709 1.6529 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9702 1.5615 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1414 2.5071 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6544 2.4116 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8228 3.3591 -2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3307 3.2543 -3.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 -3.7228 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -4.6595 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -4.1268 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7059 -1.7195 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 -2.2460 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 -3.4611 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -2.9306 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 -0.5305 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 -1.0640 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4178 -2.2727 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 -1.7259 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 0.6641 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 0.1089 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5735 -1.1267 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 -0.4752 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1242 1.1452 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0772 2.8410 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 1.9823 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 2.6492 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4439 3.5258 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 4.9852 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 4.1058 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 4.8242 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 5.7128 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 7.1618 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 6.2715 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 6.9939 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 7.8875 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 9.3322 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 8.4373 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 10.5719 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 9.1887 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 10.0936 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6467 -0.3360 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1975 0.6581 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1633 2.6868 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3164 1.4515 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2773 0.5259 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1490 1.7808 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8337 3.5429 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9678 2.2926 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9652 1.3766 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8280 2.6238 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5116 4.3936 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6479 3.1482 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1626 3.9441 -3.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6839 2.2399 -3.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5363 3.4921 -4.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 21 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 22 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 23 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 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. > 2015-07-02 > R48033 > B3LYP/6-31G* > 0.0480 debye > -905.410350695 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.5263 0.0000 15.0605 0.0001 20.1508 0.0002 39.2363 0.0014 42.6444 0.0008 46.6744 0.0033 47.8860 0.0040 52.1186 0.0014 53.7784 0.0031 56.1712 0.0041 81.1220 0.0047 89.7861 0.0002 103.4436 0.0037 109.7804 0.0101 115.8570 0.0071 119.4958 0.0082 124.9847 0.0046 130.4829 0.0061 143.3586 0.0050 151.6849 0.0010 158.0288 0.0049 160.3138 0.0029 165.5916 0.0097 172.5734 0.0050 186.6659 0.0228 204.8169 0.0107 240.9551 0.0245 249.4122 0.0027 250.8796 0.0015 253.7254 0.0027 258.6449 0.0229 271.0855 0.0149 276.1171 0.0212 330.8490 0.1026 368.1661 0.1900 390.1134 0.1477 408.4549 0.0561 419.0389 0.1296 425.8652 0.2502 479.7874 0.1949 486.0526 0.0570 499.0638 0.1300 513.1444 0.1396 556.5713 0.1396 736.8428 3.4918 737.3333 6.5985 739.6911 3.4734 740.1579 1.7303 745.6038 0.4285 748.0325 0.1057 755.4118 1.5256 774.4402 0.6344 786.7401 2.6716 799.0598 0.1500 836.1814 0.0619 839.1580 1.4061 869.0332 0.9208 887.0494 0.2221 901.8537 1.1513 905.0554 0.8183 908.8873 2.0553 915.3810 0.8350 939.3755 0.0917 946.4205 0.1758 974.8217 0.3463 993.7844 0.2912 1001.3795 0.3758 1010.8692 0.1104 1016.7251 0.1418 1021.2454 0.4312 1023.4672 0.3064 1035.1490 0.2478 1042.9865 0.1643 1048.9236 0.5742 1054.8827 0.4125 1058.6112 0.2339 1063.5345 0.2271 1070.0793 0.1765 1072.6376 0.3057 1073.4957 0.0576 1073.8363 0.0798 1075.6158 0.1621 1078.7563 0.6735 1082.3174 0.6810 1095.2217 0.6386 1116.4817 1.4186 1139.3009 0.8415 1141.8296 2.6799 1159.6710 2.2707 1177.7625 0.1632 1199.0669 1.9515 1225.4253 0.3089 1230.2545 0.2546 1235.0677 0.6371 1241.9240 0.5287 1254.6163 2.9107 1260.2503 4.9328 1272.2412 0.0692 1278.7126 3.3743 1284.2695 0.2400 1293.9313 1.3325 1302.8706 0.5478 1311.8862 2.2078 1314.0752 0.3150 1326.2693 0.9906 1329.1960 0.2959 1335.9068 0.5505 1340.9778 1.4334 1342.6361 0.2737 1343.5060 0.2117 1344.1558 0.5017 1347.7872 1.9981 1348.6401 0.7560 1352.8818 0.7823 1354.0844 0.7282 1354.9139 0.7610 1357.2284 0.9933 1358.1959 1.9657 1377.0951 0.2695 1380.2980 0.1978 1391.9076 3.7988 1402.7965 3.5862 1409.7514 2.2428 1413.3881 3.5843 1419.5179 0.3128 1421.6646 1.3554 1424.8052 1.6522 1425.7006 0.7551 1427.4540 0.2820 1427.6120 0.6455 1431.5246 2.0582 1440.2102 1.0805 1441.3300 0.8767 1441.3844 1.0861 1507.3112 0.8820 1512.4007 2.5373 1513.8203 0.1256 1514.3477 0.1508 1515.0809 0.4071 1515.1976 0.0528 1515.3258 0.1035 1517.2111 0.3663 1518.2446 0.7181 1519.0487 0.4191 1521.6426 2.4786 1522.8208 1.7465 1525.9017 0.8691 1529.1787 3.4711 1529.6479 3.6018 1529.9338 5.4386 1530.1239 4.6690 1530.3732 2.1769 1535.1038 1.0991 1537.9739 0.8060 1538.5050 0.3833 1542.5019 0.5221 1544.5414 4.0525 1544.8774 3.0450 1546.9440 6.0211 3003.5200 2.4255 3005.9932 0.7281 3009.8225 1.3612 3010.3734 0.2863 3010.4900 0.0649 3011.4901 0.4916 3011.5578 0.1061 3012.7171 2.5079 3013.2632 1.4045 3014.7454 11.7946 3016.4533 1.3153 3017.8923 6.7806 3020.0969 6.8129 3021.5410 9.2105 3023.6724 31.1297 3024.7473 2.1438 3027.8020 35.9496 3028.4797 155.2261 3028.6001 33.2189 3030.0131 129.5792 3030.9699 9.5793 3031.0188 35.2199 3031.9938 28.2537 3034.9503 16.2013 3036.7885 7.5331 3039.0646 0.3601 3040.7468 14.3324 3041.1360 23.3013 3041.1871 56.1267 3041.2356 39.1806 3044.8405 6.0270 3047.9015 17.2606 3050.0562 20.6050 3052.6703 10.0270 3055.6130 53.9212 3059.3296 7.8821 3063.9561 0.7337 3066.7721 1.9386 3071.5418 46.7482 3076.3208 157.4969 3077.2242 209.5554 3082.7249 145.5551 3105.4153 71.5223 3105.8586 59.9385 3105.9053 76.7396 3110.0326 45.3705 3110.1804 44.7243 3110.3943 46.7435 > 0.11214 GHz 0.08614 GHz 0.05370 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$