NIST 07081521413D 1 1.00000 -704.97692 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 1.4188 0.5934 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 0.2823 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -0.9109 1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 1.5142 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -0.2028 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -1.2798 3.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -2.5247 3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -2.9095 4.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -2.0499 5.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 -0.8101 4.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -0.4429 3.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -2.3132 6.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -3.5537 7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 -3.4351 3.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -4.1699 2.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 1.1071 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -1.7158 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -0.7909 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -3.8715 5.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.1568 5.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 0.5139 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 -3.5446 8.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -3.6479 7.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -4.4025 6.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 3 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. > 2015-07-08 > 65300-91-6 > B3LYP/6-31G* > 7.8744 debye > -704.976921710 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.2549 4.4115 47.7016 1.6481 77.8108 2.9525 105.4021 12.5975 114.2605 4.7217 134.5867 6.6218 138.2619 1.3605 191.2384 1.8934 215.2667 7.5079 232.2196 3.2380 252.1363 0.6027 342.2275 0.7753 372.8073 2.7488 399.6238 1.2853 431.8431 7.8599 473.5193 1.1751 485.1788 104.1376 502.0319 3.6912 532.8417 3.4828 549.7088 28.5916 607.7703 4.1997 639.6360 0.1106 663.1062 1.6402 694.3598 1.2548 717.7414 1.1870 755.6743 3.1665 842.0792 1.1499 850.5917 34.1840 875.8948 19.6917 886.0434 10.2532 925.3094 27.8919 952.7050 7.1356 974.1036 0.9842 1020.0422 27.5228 1071.2767 52.1116 1114.5506 62.6721 1182.9799 0.8178 1200.1829 17.0345 1203.9935 26.2665 1222.8376 0.9555 1246.9193 18.2563 1295.0303 45.7236 1312.1903 276.1449 1330.5408 443.1380 1333.8965 193.2648 1371.0136 70.2301 1397.5579 10.8410 1459.2255 0.8432 1501.2426 31.1723 1522.6780 7.8280 1531.0396 62.8724 1547.7214 98.6505 1607.5593 1.1331 1657.7337 261.1263 1698.4630 11.6697 1841.8472 386.2124 2341.4292 23.9021 3038.6288 52.5231 3103.5446 32.5017 3159.1201 10.7148 3173.1328 19.1034 3211.1499 4.3743 3219.3785 1.4735 3229.0882 4.9729 3246.3665 3.2394 3741.7183 15.2018 > 1.29031 GHz 0.27346 GHz 0.22640 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$