NIST 08031215113D 1 1.00000 -497.44024 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 19.1320 -0.1450 0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3099 0.6060 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0581 2.1332 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5136 1.8917 2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1274 2.5275 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3973 2.8794 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2731 2.4393 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4474 3.6898 -1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4976 1.6594 -1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5366 0.0555 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9947 0.3948 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7972 0.2830 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2311 0.9654 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0851 2.2899 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1978 3.6062 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2659 3.9550 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1085 2.5229 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8324 2.7112 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8548 3.7725 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 6 1 0 3 7 1 0 4 5 1 0 7 8 1 0 7 9 2 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 8 19 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 > 4767-03-7 > B3LYP/6-31G* > 2.4870 debye > -497.440239528 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.9290 1.0571 91.1503 5.7292 163.3977 7.1766 174.3438 1.1594 224.1136 0.3423 258.9223 0.7945 290.4405 1.5618 319.6201 4.3958 341.6896 1.9494 403.5770 3.1706 414.4913 8.5158 576.8165 12.6012 584.0491 53.7595 636.5489 18.5291 646.5386 164.8662 655.7304 188.5163 753.8221 12.3676 780.9770 20.9325 853.1174 38.7180 923.4478 10.9458 962.0472 12.6647 1014.1773 14.9045 1082.8602 53.7035 1096.8609 201.5615 1140.5890 78.2652 1157.8028 35.7792 1186.3190 49.1852 1231.4867 86.0041 1277.5039 42.0526 1296.1035 5.3598 1382.8086 53.7958 1397.9417 26.9092 1422.1324 35.1775 1438.3653 6.5480 1442.0313 32.0605 1468.9437 50.6825 1526.5439 9.3263 1528.0095 1.8828 1533.4984 8.9817 1539.9790 6.7652 1793.8665 238.8838 3026.7796 48.4473 3037.2124 40.4687 3058.6124 21.7117 3110.8602 24.7850 3123.4089 9.7717 3127.6353 28.7227 3149.4653 14.5495 3669.7805 113.9059 3674.2114 14.3765 3702.6387 47.2308 > 2.06147 GHz 1.41582 GHz 1.13213 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$