NIST 08031215043D 1 1.00000 -695.98669 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 36 0 0 0 0 0 0 0 0999 V2000 6.1117 4.2599 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 2.9935 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 1.8621 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 5.3342 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 0.6638 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 1.8297 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5733 6.7458 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 -0.5456 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 0.6082 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6343 7.8370 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -0.5916 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 9.2533 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 -1.8813 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1115 10.3437 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -2.0195 0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5218 11.7560 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 4.2723 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5657 4.4168 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 5.2668 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 5.1173 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8629 0.7178 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 2.7449 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 6.8002 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0107 6.9480 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7019 -1.4719 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 0.5614 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 7.7835 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1998 7.6317 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 9.3073 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 9.4583 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -2.7680 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8376 10.2899 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6789 10.1379 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 12.5105 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 11.8519 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9762 12.0036 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 4 7 1 0 7 10 1 0 10 12 1 0 11 13 1 0 12 14 1 0 13 15 2 0 14 16 1 0 3 5 1 0 5 8 2 0 8 11 1 0 11 9 2 0 9 6 1 0 3 6 2 0 1 17 1 0 1 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 9 26 1 0 10 27 1 0 10 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 16 34 1 0 16 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. > 2012-08-03 > 27893-41-0 > B3LYP/6-31G* > 4.6655 debye > -695.986687647 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.4240 0.0259 34.2649 0.3878 47.4195 0.0829 61.5825 0.2093 96.0933 1.5254 103.2764 1.0019 118.5985 0.1686 128.1200 5.0986 158.7998 0.4382 168.8306 2.7422 171.4909 1.8317 196.8851 2.9342 207.0001 1.2457 244.8143 0.0075 250.3049 2.2172 333.6290 4.1123 346.6647 0.0249 373.0025 0.1112 431.3270 0.5507 460.8312 1.6722 474.8116 0.3357 526.0183 6.1632 537.6328 4.5367 631.7829 42.5065 651.4986 8.2796 724.0838 0.0030 740.6206 4.5633 752.9510 0.1937 790.5854 2.3189 808.5291 7.0627 832.8405 1.1617 844.4284 45.1715 861.9695 6.7410 869.8682 38.9763 906.4132 0.3275 947.5283 0.0425 961.7740 0.0046 975.9988 0.3353 1006.2810 2.4132 1026.5987 2.0719 1032.7351 0.0535 1034.7509 18.5278 1036.9964 0.9660 1061.7876 14.5951 1064.6713 69.4256 1073.7856 4.1740 1091.4066 2.4175 1143.3145 8.6381 1152.9108 9.9071 1190.7298 164.4148 1204.0346 1.1823 1238.2639 0.6012 1247.3004 60.0708 1262.6756 4.6141 1285.6054 0.3005 1307.5095 438.1118 1320.8479 41.2870 1328.1469 0.3396 1337.9291 0.1938 1339.6097 7.2858 1349.9203 0.3669 1354.0372 0.1715 1363.8763 106.0615 1377.8747 11.7629 1417.0881 1.7021 1428.4471 1.5461 1439.9556 8.5431 1441.0331 1.2173 1450.0572 33.3100 1475.9843 4.0182 1515.5743 0.4238 1516.1517 0.0045 1521.5063 0.4745 1527.8587 0.6031 1528.9854 6.0189 1536.2100 8.4795 1543.4204 10.8453 1548.4625 49.1856 1564.7248 26.9642 1624.7553 6.7089 1663.0491 350.4062 1792.3254 265.9409 2898.4673 166.0529 3012.9907 2.7952 3014.5749 1.7567 3018.4881 8.7697 3023.2192 16.5060 3030.4757 85.0945 3035.4823 0.3336 3042.1393 42.2444 3042.4268 0.4713 3049.9925 45.1149 3055.6551 16.2616 3057.9360 4.4318 3073.3011 57.4237 3097.1700 77.5031 3106.6788 74.1916 3112.0724 43.8930 3180.8755 11.8677 3212.3739 1.8387 3219.0599 5.8848 3232.4708 11.4512 > 2.63901 GHz 0.11000 GHz 0.10608 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$