NIST 07021513073D 1 1.00000 -807.02643 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 7.4690 2.6373 -1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9293 2.4643 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 1.8102 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6765 0.4458 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1456 2.3341 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -0.0701 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -0.3911 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 3.8026 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 1.4847 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7361 -0.2228 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -1.6978 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 0.1335 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 4.4828 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -2.6392 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -0.7601 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 5.0858 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -0.2782 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7277 3.1967 -2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 1.4550 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1233 2.6608 -3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 4.3103 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 3.9011 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 1.9095 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6930 -0.6269 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9012 0.7463 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2710 -0.9210 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 4.4633 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 -3.6211 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -2.6314 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -2.4288 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 5.5731 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 5.1250 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -1.1390 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 0.4993 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 0.1225 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 6 1 0 5 8 1 0 6 10 1 0 7 11 1 0 8 13 1 0 11 14 1 0 12 15 1 0 13 16 2 0 15 17 1 0 3 4 1 0 4 7 2 0 7 12 1 0 12 9 2 0 9 5 1 0 3 5 2 0 2 18 1 0 2 19 1 0 2 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 13 27 1 0 14 28 1 0 14 29 1 0 14 30 1 0 16 31 1 0 16 32 1 0 17 33 1 0 17 34 1 0 17 35 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 > 15361-99-6 > B3LYP/6-31G* > 1.5600 debye > -807.026428399 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.1611 0.2185 42.7968 6.1883 48.8933 2.2039 65.9032 2.4118 73.7299 0.2018 89.3745 0.7996 95.8202 2.0748 98.0013 3.5680 140.5096 2.0666 162.9894 0.0047 163.4757 0.4978 168.4044 0.4399 171.1716 0.7634 198.8317 0.1080 219.5461 3.2100 260.5675 4.3967 266.2760 4.8190 283.4491 5.9854 302.4586 3.9397 323.9301 1.6729 329.2024 4.9798 377.5495 1.3278 411.2110 2.4174 416.9695 1.6691 452.2678 6.4703 520.4299 0.9278 527.1312 2.4700 566.6072 0.7229 629.5727 2.6617 675.2903 6.9823 693.2142 10.8030 701.9775 4.8604 736.0136 6.7038 769.8263 8.6848 859.6860 19.8027 898.6797 31.6668 933.1301 5.6189 935.0305 33.2159 941.5670 9.1947 977.5958 5.9073 1012.4316 10.3158 1038.4616 16.3579 1050.2928 111.6350 1081.0879 74.3625 1118.9439 211.3918 1136.7948 31.6325 1171.8821 173.2016 1178.8368 3.5658 1180.9364 4.6940 1183.0589 2.3221 1185.8108 0.9028 1215.7473 10.3068 1222.4854 4.0505 1226.5371 13.3235 1232.8488 50.7760 1247.7350 15.5085 1272.0652 99.6625 1279.9960 96.1813 1310.1270 37.7575 1333.5689 5.2158 1352.3278 18.2942 1381.4369 73.1457 1455.3491 170.8726 1472.4750 2.3079 1480.1302 71.2508 1497.1447 5.0839 1501.0919 16.6128 1508.0555 17.7864 1511.1706 9.1238 1516.2923 1.4146 1517.7384 22.5647 1519.1926 0.8432 1519.6343 5.7616 1530.5596 59.3964 1532.3670 44.0225 1534.9043 8.0732 1541.1074 23.7174 1543.1780 41.0311 1626.6531 12.3925 1645.6185 30.7926 1727.2444 9.6649 3025.0270 56.8008 3030.2691 10.4561 3032.7692 74.8555 3037.9610 64.2580 3041.9890 53.3369 3084.1039 40.6657 3092.5478 5.9833 3105.7621 31.5831 3112.0601 37.7989 3115.1150 25.2663 3147.8480 36.0156 3148.2589 20.5021 3149.1803 22.9716 3149.4815 36.0616 3155.6417 27.4229 3157.1051 6.0890 3222.3748 4.7832 3233.5046 21.8305 > 0.52261 GHz 0.40348 GHz 0.24776 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$