NIST 08011214493D 1 1.00000 -351.60196 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 -0.0539 19.8821 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 20.6981 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 22.2428 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 22.8846 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 22.7169 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 22.7026 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 24.3065 0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 22.5047 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 18.8106 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 20.1080 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 20.0605 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 20.4247 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 20.3821 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 22.5631 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 23.8083 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 22.3511 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 22.3543 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 22.3099 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 23.7943 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 22.3582 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 24.7122 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 23.0243 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 21.4323 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 22.7981 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 4 7 1 0 4 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 8 24 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. > 2012-08-01 > 19781-24-9 > B3LYP/6-31G* > 1.4994 debye > -351.601961126 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 73.4003 1.4769 87.1150 0.8862 202.1793 1.3149 203.5897 0.0404 242.6814 0.1222 261.3540 25.3815 268.5477 16.3028 276.1463 60.4958 301.6497 5.3088 330.2416 2.1013 348.6466 0.8004 376.4577 5.9112 385.9548 1.5192 449.4196 0.9760 489.4560 3.0018 577.3171 2.9391 710.8549 5.4266 795.1828 2.2442 835.1470 0.8624 915.7365 7.1800 947.5297 29.1620 952.3908 1.0840 1010.5477 0.8575 1023.3527 6.1565 1034.2009 4.6923 1060.3358 3.3567 1083.1394 11.3218 1126.6732 15.8374 1142.3427 56.4411 1210.9794 24.7473 1234.0547 14.0391 1249.9491 1.8167 1305.1248 13.4007 1355.3109 6.1323 1391.6891 8.3606 1394.3121 0.3861 1419.1761 4.7046 1426.2486 3.6816 1436.6770 13.2788 1439.7128 4.8935 1453.8387 11.8228 1511.2211 0.0274 1516.0126 0.2147 1524.3883 4.5536 1527.3087 8.4024 1533.3543 3.3888 1538.3449 2.9250 1541.8247 2.3771 1543.0133 1.3373 1548.9980 10.1548 2959.9458 54.5290 3018.6590 35.2879 3044.2549 38.4254 3044.8115 27.2143 3052.5627 21.0036 3056.3346 13.8539 3064.4611 26.2531 3106.9368 11.0366 3109.6799 41.0795 3111.6092 31.3271 3117.3267 70.7811 3125.9245 35.2955 3139.7508 16.2098 3142.7356 21.5643 3148.6915 22.1311 3749.4430 8.3291 > 2.82746 GHz 1.42117 GHz 1.23091 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$