NIST 08031215073D 1 1.00000 -1066.24758 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 7.9276 5.4169 -1.4024 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3711 3.9786 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0317 2.8754 -0.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 1.8819 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 2.5403 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 1.2857 -0.7227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 1.1403 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -1.0771 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 -1.1388 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -0.1348 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8512 -2.7067 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 -1.5829 0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5627 -0.3791 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 0.6252 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 2.1493 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 2.4284 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 3.3458 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 2.7925 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -1.9418 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 -1.1383 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -0.1582 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 -3.5630 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8019 -2.8848 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -2.5546 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 0.4219 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 3.1343 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 3 4 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 10 1 0 11 12 1 0 12 13 1 0 4 14 1 0 14 13 2 0 13 10 1 0 10 7 2 0 7 15 1 0 4 15 2 0 5 16 1 0 5 17 1 0 5 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 11 22 1 0 11 23 1 0 11 24 1 0 14 25 1 0 15 26 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 > 35967-24-9 > B3LYP/6-31G* > 3.6846 debye > -1066.24757570 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.8507 1.8955 40.2583 0.3702 52.4002 4.9100 71.6620 1.9844 80.7476 4.5270 110.3879 2.9065 152.0840 0.3129 159.2238 0.3269 171.2784 3.3692 201.7366 2.1270 211.1028 0.6689 251.2037 0.8554 273.2415 1.1334 283.6214 1.0820 299.3657 10.5666 330.1073 1.5087 362.1051 2.4629 404.1881 5.0081 435.7323 1.7851 456.7899 7.4662 501.1681 25.3160 525.2581 10.7799 549.1093 4.4769 623.9588 2.0496 632.9006 8.5016 661.3918 28.2352 733.5491 12.4241 771.2926 32.0100 827.1809 23.8516 838.6412 46.6026 866.0980 21.6361 958.3994 21.4790 1027.9072 38.7205 1042.0133 77.4523 1077.2647 26.2018 1151.1716 286.3997 1178.6272 2.9110 1181.9869 2.9764 1184.2107 0.9837 1201.9804 19.4541 1216.2236 10.3597 1223.3835 15.7560 1231.8715 39.7237 1258.4445 143.8358 1271.7165 136.1053 1326.9808 36.0963 1394.7561 95.0363 1457.1530 99.9264 1483.7130 59.3563 1502.7341 1.1908 1506.0668 8.0099 1515.0504 24.0277 1518.4749 1.5640 1520.9327 6.7012 1529.8982 74.4664 1532.1265 27.4032 1539.9814 37.6883 1543.9471 76.2805 1624.6197 166.5060 1642.2158 111.8259 2183.3378 1618.5428 3031.9111 45.4027 3041.1213 70.7559 3044.8111 58.3758 3094.0944 35.9160 3116.2242 28.6605 3124.8906 31.7262 3155.4959 32.6715 3161.6232 21.6291 3164.5967 21.5393 3241.1407 0.1949 3245.3697 1.0928 > 0.82058 GHz 0.28444 GHz 0.21900 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$