NIST 06201417253D 1 1.00000 -1391.13863 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -2.6989 0.8878 -0.3521 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 2.0724 -0.1630 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -0.9141 0.5273 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -1.3607 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 1.0623 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -0.3458 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 -2.7598 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 1.8591 -1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -1.3925 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 0.9801 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -0.2563 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -0.7872 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -3.0916 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 -2.7645 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -3.4881 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 2.8506 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 1.9869 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 1.3267 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 5 8 1 0 6 4 1 0 4 3 1 0 3 1 1 0 1 2 1 0 2 5 1 0 6 5 1 0 4 9 1 0 5 10 1 0 6 11 1 0 6 12 1 0 7 13 1 0 7 14 1 0 7 15 1 0 8 16 1 0 8 17 1 0 8 18 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. > 2014-06-20 > U186039 > B3LYP/6-31G* > 3.7250 debye > -1391.13862592 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 96.3501 0.0789 154.4488 0.1670 189.4964 1.2927 217.8019 0.0951 230.2329 0.1063 256.1990 0.1971 272.4305 1.2291 286.1631 0.4226 316.3952 0.6074 380.3140 1.8643 446.7674 5.3200 468.4987 1.0435 475.5778 4.5415 501.1644 0.1012 623.5086 1.5542 641.9106 0.1089 880.9927 2.0764 907.8196 1.4618 941.1531 0.0286 1016.9963 2.2768 1047.2829 8.5295 1055.8634 3.7208 1107.1697 3.0368 1120.8400 0.2697 1174.3196 8.5565 1201.0261 0.2251 1292.2899 46.3613 1303.2545 0.5989 1342.0727 2.6762 1361.6593 4.7109 1408.0924 0.7880 1438.4612 3.6394 1440.1493 3.8113 1489.5971 2.4092 1520.9461 4.2484 1522.0501 14.0676 1529.0100 3.4155 1529.7707 3.3146 3009.2581 27.6670 3050.4351 18.6355 3051.1143 26.4968 3065.4396 2.3716 3069.4974 0.1959 3085.3245 19.2920 3116.6486 1.6490 3117.3221 39.3402 3131.3868 13.0506 3131.7619 21.1078 > 1.53490 GHz 1.13492 GHz 0.70276 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$