NIST 07021513103D 1 1.00000 -1093.96025 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 37 0 0 0 0 0 0 0 0999 V2000 -8.5095 -3.6091 -3.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1852 -2.3790 -3.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3686 -3.7810 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0155 -4.7596 -3.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7647 -1.2954 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2927 -2.2288 -5.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6512 -1.4748 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4523 0.0498 -3.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9500 -2.7030 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2169 -0.3062 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8316 -2.8592 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6729 -5.1293 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 -0.8967 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4528 -0.4128 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 -0.1382 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 0.7086 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 1.1947 0.5497 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.0255 0.4695 -0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5229 -4.4084 -4.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1982 -5.4196 -4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7278 -5.3820 -3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8666 -3.0928 -5.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3378 -2.1412 -5.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7676 -1.3438 -5.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2816 0.3980 -4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2766 0.8219 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5617 0.0052 -4.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7512 -3.2707 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0140 -3.5375 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6490 -1.9050 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2564 -5.2206 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7548 -5.3067 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2610 -5.9498 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 -1.7699 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 -0.8724 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 1.2758 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 3 12 1 0 5 8 1 0 7 10 1 0 9 11 1 0 10 15 1 0 10 18 2 0 16 14 2 0 14 13 1 0 13 15 2 0 15 17 1 0 16 17 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 9 2 0 9 3 1 0 1 3 2 0 4 19 1 0 4 20 1 0 4 21 1 0 6 22 1 0 6 23 1 0 6 24 1 0 8 25 1 0 8 26 1 0 8 27 1 0 11 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 12 33 1 0 13 34 1 0 14 35 1 0 16 36 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. > 2015-07-02 > 175136-70-6 > B3LYP/6-31G* > 3.8611 debye > -1093.96024655 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.2609 1.3277 43.2600 0.3541 49.6913 0.0198 76.6314 0.0218 79.3014 0.0250 92.0369 0.0544 122.0961 0.9036 131.7106 0.1759 139.5694 1.2910 154.6941 0.2188 172.6671 0.2699 177.3712 0.3909 199.3097 1.1931 200.7116 1.0665 222.0668 1.8648 289.1937 10.0436 350.1259 0.3075 355.0717 0.4631 358.1651 0.0715 375.4785 0.1551 404.2650 0.5984 413.9050 0.0014 454.4658 0.0005 462.3654 0.5752 486.6768 0.2651 514.1273 4.6567 566.7289 0.3372 575.9909 0.3716 581.2828 0.6628 587.5407 0.3923 622.9935 7.9880 676.5333 13.1216 716.8847 8.7274 734.3804 46.6911 748.1087 11.7980 750.4776 9.7336 774.7481 0.3932 847.1189 20.0557 848.5448 67.0824 873.2150 0.3218 883.1674 6.6624 927.7476 0.0838 996.5388 0.8695 1012.6905 0.5901 1034.2506 2.0004 1046.7214 3.4765 1053.3709 1.7541 1058.0946 17.8550 1066.0895 2.7331 1079.3454 2.3830 1081.8319 3.5982 1089.8207 19.0316 1096.4827 10.0589 1099.5227 6.0271 1119.6552 11.2921 1128.6170 0.4342 1233.1103 65.6172 1262.5247 24.1123 1296.1293 76.2557 1321.7221 0.0739 1336.4347 78.4354 1399.3430 7.4269 1437.8538 0.2634 1440.0906 0.1398 1445.4554 0.1463 1450.2274 0.2041 1451.2292 4.3253 1455.4458 7.6886 1457.0236 1.2301 1471.7707 98.0912 1501.9042 1.9624 1506.7915 0.6594 1514.2462 7.9867 1515.4597 21.9390 1527.0373 0.1446 1531.5779 13.7214 1533.4949 10.2702 1539.7762 7.1070 1546.2767 0.3563 1557.6837 2.0562 1579.8513 19.9753 1620.8779 0.2884 1624.6735 6.1301 1732.9310 194.3724 3032.5138 29.4001 3036.4331 28.6158 3038.3168 33.3934 3044.9768 42.0604 3045.5519 6.8791 3097.1632 8.5835 3097.2691 59.1829 3099.0870 3.3089 3099.4512 3.3091 3115.1972 18.0065 3147.4356 27.3132 3153.1588 24.3547 3153.8773 16.2480 3157.6982 6.5475 3157.9387 9.4222 3224.6398 7.8766 3242.2832 2.0386 3263.1870 1.2961 > 0.69773 GHz 0.23781 GHz 0.21339 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$