NIST 06281210063D 1 1.00000 -462.52646 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 0.0052 0.8123 -0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 -0.1452 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 -1.1621 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 -0.6240 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 0.4931 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -0.1013 -1.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 1.4597 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 1.0126 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 1.4936 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 2.8698 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -2.1619 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -1.2080 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -1.0683 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 0.9858 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 1.7147 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.0178 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 1.7913 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 0.5098 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 2.2122 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 3.2042 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 3.5904 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 2.8787 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 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. > 2012-06-28 > 19918-17-3 > B3LYP/6-31G* > 3.8206 debye > -462.526462020 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 59.9930 3.0118 110.9201 0.2215 176.6117 1.1529 190.7106 2.5293 222.9598 0.2501 268.2504 0.0674 281.0090 0.1896 308.0962 3.1738 315.5760 0.8863 328.3435 0.1376 389.8516 1.2210 435.4153 0.5493 544.7457 3.9817 549.4445 6.1848 570.3485 0.9815 688.7523 6.0912 695.0782 0.0130 759.6017 22.1931 815.0406 2.3952 853.6083 30.9489 941.3297 6.8330 942.1428 44.2891 958.2410 4.2256 974.2535 0.0860 980.6902 0.0178 1007.3738 23.3767 1058.7146 3.5400 1060.9270 0.1019 1113.9981 256.2405 1131.5447 44.0539 1168.7595 2.3808 1238.8911 3.7013 1247.3907 12.6374 1290.1070 39.2450 1311.4478 12.1110 1341.6120 7.5902 1423.5216 4.9287 1426.6772 3.8000 1456.0058 5.4215 1474.5397 4.9547 1508.0136 0.0229 1521.3469 0.0392 1522.1207 0.0691 1530.4203 6.4193 1532.1293 6.5128 1552.5238 12.7785 1724.5797 30.8028 1902.6478 381.2331 3048.6199 18.9501 3050.4148 27.5124 3052.9254 13.3483 3056.5480 16.1346 3081.2252 4.2253 3115.5863 1.7655 3117.3347 5.8458 3120.2235 41.2224 3124.0208 60.1166 3136.3523 3.2833 3139.8167 32.9401 3272.7543 2.8769 > 2.57105 GHz 0.89706 GHz 0.78383 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$