NIST 08031215093D 1 1.00000 -583.84125 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 37.4819 48.7524 -2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1204 48.1686 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0496 48.7860 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2338 48.1453 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1927 44.3979 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2555 45.9188 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6927 46.1314 2.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6053 46.0312 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2314 46.6369 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1834 46.5914 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7833 48.6021 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8285 48.6910 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7768 47.9643 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8279 46.4982 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3917 49.8432 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 38.5107 48.4911 -2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 36.8068 48.3653 -3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 37.8044 48.5901 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 37.0351 48.3336 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 36.1964 49.8447 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 35.5194 48.7297 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9947 44.1755 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 35.1235 43.8950 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3862 43.9484 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7586 45.9192 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4983 47.1492 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 34.1325 45.4541 3.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 36.5837 44.9404 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 37.2299 46.2497 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 38.2865 46.3466 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 36.7089 46.2314 -2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6780 46.4036 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 33.7176 49.7398 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7926 48.4315 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 32.3239 45.9399 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 32.2228 46.3104 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 11 2 1 0 3 4 1 0 4 11 1 0 12 4 1 0 4 10 1 0 5 6 1 0 6 7 1 0 10 6 1 0 6 14 1 0 9 8 1 0 8 10 1 0 13 12 2 0 14 13 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 5 22 1 0 5 23 1 0 5 24 1 0 7 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 12 33 1 0 13 34 1 0 14 35 1 0 14 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 > 41678-32-4 > B3LYP/6-31G* > 1.3224 debye > -583.841250664 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 79.9626 0.1749 93.8381 0.0307 158.4931 1.5603 189.1703 0.2077 200.9233 0.2787 215.1181 0.2647 238.9284 0.0477 264.8965 0.3160 275.4033 0.3747 278.0527 0.1848 286.8606 0.2083 300.5866 0.2327 330.4593 0.1353 339.0192 0.5350 375.2383 0.4645 399.2060 2.0517 413.8019 0.3756 461.3892 0.2908 463.4814 1.1961 488.2658 2.1247 510.4977 3.4774 530.6866 2.6996 550.3848 0.5860 600.5543 1.9281 696.5796 0.5118 738.6494 17.6118 759.1705 0.9028 812.1782 3.3627 833.7768 2.3222 873.6890 8.8243 900.7529 0.6633 906.8015 0.4490 942.5230 2.7132 953.4910 0.7857 962.8236 1.4162 977.9017 29.3791 984.5195 10.3833 1001.6455 1.0174 1004.2564 2.4108 1012.3673 0.4533 1020.3516 22.2023 1040.7528 6.4258 1056.4242 34.8166 1086.5330 8.1595 1120.1038 125.9852 1130.8753 0.8639 1161.4865 2.5288 1175.7370 13.7942 1185.2585 13.4468 1203.1847 7.5869 1225.5687 2.1755 1231.7744 4.7194 1257.7120 4.4249 1267.3552 4.4882 1289.8775 14.8812 1310.1243 10.2936 1355.6161 1.4242 1363.1238 1.1862 1374.4392 3.0115 1386.5515 0.5622 1400.2053 9.5020 1416.5711 4.4364 1421.1457 2.9010 1426.4015 0.7735 1430.8901 5.1023 1436.0842 16.2124 1438.5429 6.9591 1454.0316 8.8814 1504.7813 2.1870 1507.8111 0.6694 1513.7770 2.4918 1516.0833 6.1296 1519.5226 0.4956 1524.8564 4.8237 1529.5138 2.6349 1531.6670 8.0038 1537.4877 0.8050 1542.4231 2.2129 1552.4897 5.6756 1740.1552 3.5130 2991.3262 34.5370 2998.9765 19.1774 3002.9609 23.0514 3030.5452 30.4960 3036.3330 24.5325 3037.8063 25.1133 3045.9246 6.3631 3050.9734 43.6736 3054.1655 28.4372 3070.5773 9.3748 3075.4394 49.2648 3091.3006 40.0999 3100.4140 27.8711 3106.8659 50.5369 3113.9236 31.9238 3124.0714 30.5538 3131.7472 29.5746 3132.9463 25.4042 3139.9907 22.9362 3150.6631 17.0908 3171.2101 28.5045 3179.3146 31.9040 > 1.13688 GHz 0.54982 GHz 0.46470 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$