NIST 07021509343D 1 1.00000 -549.16168 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 41 0 0 0 0 0 0 0 0999 V2000 4.4891 2.5233 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 2.5580 3.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 1.8644 3.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 3.1664 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 1.6642 5.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 2.6062 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 4.7005 1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 2.4988 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5234 1.5133 5.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 1.7660 3.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 5.2549 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 3.3729 2.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4652 0.8696 4.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 4.7253 2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 3.0120 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 1.4732 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 2.0732 3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 3.5965 3.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0851 0.8700 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 2.9958 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 2.5174 5.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 0.7804 5.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2986 2.8711 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3939 3.5580 3.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 4.9674 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 5.1698 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 1.5171 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 2.3026 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9218 2.4996 6.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4982 0.9273 6.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 1.1382 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4692 2.4401 3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 6.3515 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 4.9548 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 2.8420 3.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 3.5492 3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0602 -0.1106 4.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4490 0.6746 5.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 5.4580 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 4.6193 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 3 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 4 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 5 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 7 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 11 1 0 0 0 0 14 39 1 0 0 0 0 14 40 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 > 3321-50-4 > B3LYP/6-31G* > 0.0539 debye > -549.161683856 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.5384 0.0026 45.1889 0.0004 50.9781 0.0035 85.8795 0.0159 114.6900 0.0077 144.4661 0.0004 161.2639 0.0244 209.1643 0.0604 217.1122 0.0134 254.3020 0.0054 262.4147 0.0027 315.5610 0.3023 349.7859 0.0459 403.2985 0.0702 417.3347 0.1618 434.2097 0.9325 469.1340 0.2080 488.6278 0.0096 558.5363 0.5089 561.7149 1.0323 634.0702 1.1506 751.8983 0.8479 757.6407 0.6833 772.9426 1.0900 781.6417 3.2888 794.9508 0.3360 841.4404 0.1344 854.2154 0.4836 871.7599 0.1537 880.0784 0.5860 896.5883 2.6764 907.1952 0.3624 923.1556 0.1559 952.6851 1.1227 966.8103 0.8461 978.3226 1.5197 998.3701 0.3905 1020.6671 0.3161 1037.8619 0.1989 1049.1367 0.1262 1064.7067 0.6495 1085.4541 1.0594 1097.6853 0.0913 1100.8372 1.3781 1111.6208 0.2003 1117.0010 1.0632 1131.6486 0.2120 1145.8553 1.3415 1157.6151 0.2482 1168.0123 1.7695 1203.3600 0.5935 1217.2435 0.3725 1241.4486 0.6689 1252.9791 0.9472 1273.6940 1.8669 1287.9205 0.2973 1299.0341 0.2671 1303.7342 1.5291 1316.6878 0.1595 1321.4870 1.1621 1334.3870 0.0989 1345.4972 2.8599 1356.1641 2.2535 1358.8675 0.3670 1367.0795 3.7690 1377.8324 0.5237 1385.1437 1.1348 1386.1848 1.9933 1389.3903 4.7513 1396.1273 3.3694 1399.2462 3.9962 1402.2538 2.2991 1403.9521 1.0698 1411.4781 0.6198 1420.7029 0.4483 1429.1747 3.8874 1507.5500 0.8695 1515.8905 0.0809 1516.1838 0.2028 1517.1513 0.1653 1523.2386 1.3709 1524.6842 1.6927 1526.1034 0.7918 1527.2970 3.3924 1532.3432 6.4453 1536.0594 7.2343 1545.6427 0.4828 1546.9864 1.0729 2993.7231 6.0634 3002.6520 11.1974 3017.5194 6.1672 3020.8770 13.7273 3024.9669 18.1159 3027.1715 49.6769 3027.6211 31.9044 3031.8719 33.7679 3034.3382 23.0409 3036.9358 49.7628 3037.2028 32.8100 3040.4707 33.5564 3041.7720 41.8115 3045.3998 1.5083 3046.5989 20.9112 3060.1191 21.4564 3063.0175 37.5719 3065.2849 39.4883 3066.5556 13.9660 3071.3453 61.5280 3076.1767 50.0943 3077.9157 46.4583 3081.0079 64.6963 3081.8216 93.7187 3090.8966 19.3300 3091.6099 191.9559 > 1.65972 GHz 0.25806 GHz 0.24492 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$