NIST 06301518493D 1 1.00000 -423.21542 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 4.6233 1.4915 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 2.8813 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 3.9415 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 1.1184 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 2.1829 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 0.0430 0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 3.5604 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 1.8062 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 4.3029 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 0.7030 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 1.4379 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 3.1457 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 2.8654 3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 4.1069 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 4.9164 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 2.2698 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 1.7160 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 2.5744 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 0.8453 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 1 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 2 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 7 3 1 0 0 0 0 7 9 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 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. > 2015-06-30 > 1193-55-1 > B3LYP/6-31G* > 3.5892 debye > -423.215422905 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.3779 0.6236 69.8892 6.6221 165.9690 0.0015 228.1897 1.3060 281.7985 4.0048 284.7076 0.1947 357.2138 17.1596 443.3836 5.2097 484.6544 2.5712 495.0583 1.7631 539.4407 8.9109 561.8618 5.0498 614.3967 0.9023 712.4824 1.0016 811.2379 1.8330 823.6736 1.5770 893.7892 18.3387 915.1740 5.0923 992.8580 1.1956 1032.4907 36.6799 1070.4363 22.1959 1081.2158 8.9725 1106.9153 37.5464 1123.9441 8.7851 1149.4901 4.8506 1226.0989 57.8274 1228.1294 3.9083 1259.4004 18.3690 1284.4252 4.9255 1349.6688 23.0849 1364.6588 4.2721 1365.1722 17.7555 1393.7520 2.9558 1440.2043 5.4106 1469.6294 3.2791 1483.6289 10.7048 1516.4448 7.9884 1520.9867 4.7585 1531.3876 6.3046 1804.1172 238.3621 1831.2273 113.5255 2965.6893 9.3242 3043.1851 1.1221 3045.2019 10.3446 3051.2795 29.1437 3081.2583 15.0851 3092.4425 13.8861 3092.6438 11.3154 3099.4122 26.2450 3153.0247 14.0322 3158.8869 11.5877 > 1.93533 GHz 1.86162 GHz 1.04907 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$