NIST 07071504313D 1 1.00000 -543.59055 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 86.4987 30.1142 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 85.1374 29.4388 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 86.4320 31.6170 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 85.1977 28.0422 0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 87.7931 32.3154 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 85.5641 27.1688 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 87.7380 33.8175 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 85.5885 25.7511 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 85.8295 27.4897 -1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 89.0991 34.5161 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 86.0015 24.7224 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 89.0350 36.0157 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 86.8788 29.9536 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 87.1992 29.6261 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 84.7565 29.5159 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 84.4106 29.8756 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 86.0352 31.7667 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 85.7169 32.0998 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 88.1913 32.1651 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 88.5071 31.8309 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 87.3366 33.9677 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 87.0249 34.3029 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 86.2655 25.7359 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 84.5927 25.5316 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 89.5012 34.3666 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 89.8108 34.0320 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 86.0059 23.7160 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 85.3130 24.7314 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 87.0019 24.9370 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 90.0215 36.4853 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 88.6689 36.1964 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 88.3578 36.5333 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 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. > 2015-07-07 > 2216-81-1 > B3LYP/6-31G* > 1.6046 debye > -543.590551974 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.9807 0.2288 33.1443 0.0653 45.4050 0.0759 45.9312 1.6974 70.3655 0.9734 93.5166 0.8543 107.2874 0.0058 134.4541 0.2191 160.3627 0.0226 200.8109 0.1392 212.8723 1.4918 222.8005 1.4392 241.6616 0.4338 254.3669 0.0079 343.2765 20.3794 358.4936 3.2803 407.9290 0.6637 478.4615 0.7149 535.7048 0.1956 586.9569 4.8991 658.4444 3.9883 739.6844 4.5560 750.5689 0.4942 780.1870 2.0805 817.4106 10.7315 837.1251 1.0449 877.7864 7.9471 906.8171 0.8109 949.5034 1.0471 975.5644 12.9368 1008.6807 1.6247 1030.2697 7.7139 1038.3144 1.4621 1048.2659 16.3538 1061.5053 2.0318 1071.9589 0.5182 1080.9349 6.3019 1114.4452 23.6232 1118.8001 1.1610 1149.6521 6.9823 1209.7574 146.6987 1222.0531 302.1215 1247.7949 32.0822 1262.6004 5.1918 1292.6674 0.0395 1296.2668 7.3383 1320.5894 7.1413 1336.4676 2.1381 1343.1692 1.3585 1353.6219 0.0323 1358.1303 1.6628 1375.1953 1.9889 1397.8601 64.1731 1416.2355 10.1911 1426.0599 0.0310 1442.7729 2.9157 1443.4579 1.8134 1445.1323 2.4944 1492.6065 10.7146 1513.4539 4.4596 1514.9634 0.2439 1517.5742 4.0835 1521.2321 0.1591 1524.1297 5.6562 1529.6195 1.7232 1531.0592 11.4449 1531.4783 5.2320 1538.7512 0.2549 1544.6777 4.9458 1820.8863 173.1294 3012.7344 1.0948 3014.9990 2.0983 3021.8063 12.2915 3029.0017 84.0929 3034.3023 3.4870 3041.5478 2.6312 3042.1557 40.5017 3047.8172 26.4723 3053.4206 13.9342 3057.8345 1.1710 3066.4532 24.3576 3072.6443 77.1915 3083.0215 4.3564 3083.7706 35.4170 3094.4513 39.1788 3106.7535 68.0412 3111.3647 44.0558 3134.5784 24.8775 3140.0645 27.7194 3142.5851 24.3023 > 3.16963 GHz 0.21036 GHz 0.20529 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$