NIST 08021420463D 1 1.00000 -580.46529 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 -2.1872 1.2855 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 0.0775 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 0.2727 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 2.0205 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 1.2676 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -0.0307 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 -1.2002 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 1.5686 -1.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 2.8174 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -2.4816 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 -1.1879 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -2.5131 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -1.3189 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9118 1.2167 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 1.3149 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 2.2335 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 1.1593 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 0.3925 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -0.5856 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 -1.1757 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 -1.1894 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 3.6493 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 2.8214 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 2.9003 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 -3.3644 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -2.5350 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 -2.8147 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -3.2854 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -1.7883 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -0.3694 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -1.9843 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 2 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 6 2 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 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. > 2014-08-02 > 49815-58-9 > B3LYP/6-31G* > 1.9384 debye > -580.465286758 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.2260 2.6592 71.1608 0.1498 114.4650 0.4585 118.8190 1.4971 128.1086 0.0787 150.9182 0.0119 174.2222 0.6509 224.3178 2.4262 246.2949 1.8734 264.3797 0.4401 274.0215 0.6046 286.9549 1.1072 295.8358 5.7729 321.5729 0.8701 346.9748 8.1329 387.0886 1.7732 401.6316 0.6882 416.5329 3.1229 450.3005 3.1507 489.7751 0.5934 534.4123 0.3501 582.6299 1.2731 660.2860 1.2953 756.9410 3.8221 776.0135 17.5602 828.3791 4.1866 855.1255 0.8949 889.9043 1.3764 902.6117 0.3436 947.4484 1.0512 956.9088 0.7988 961.6372 14.1133 1001.0067 3.2412 1018.5319 1.0349 1043.7383 0.9196 1062.1165 25.5266 1078.2780 8.0252 1087.6653 27.9937 1100.6298 57.3157 1162.6348 6.5739 1182.8190 1.7157 1203.1282 19.3127 1214.8897 25.4638 1217.9062 23.6963 1242.9846 1.0404 1249.2035 26.2415 1265.8104 198.3355 1311.9956 76.2713 1326.0634 37.9308 1387.3269 0.3454 1398.1703 5.2885 1408.9190 3.3719 1422.7081 7.0418 1442.9867 4.6979 1447.0903 3.7102 1488.5035 6.9824 1501.3236 1.3204 1509.2718 1.4430 1510.3939 8.0674 1512.5154 6.0020 1517.6564 2.4266 1520.8700 6.0304 1524.5252 4.9190 1527.3874 0.6946 1531.6159 8.0202 1536.1421 9.0212 1551.8076 6.5440 1706.5136 12.6150 1788.1539 220.2364 3000.7705 25.4716 3024.8190 23.7769 3034.2717 27.7092 3042.0035 22.3350 3043.6135 21.5944 3048.6265 35.4621 3053.6595 45.0726 3070.0357 59.9196 3073.7719 31.9906 3075.8620 20.6328 3087.3234 46.4801 3108.2515 33.9856 3114.8138 40.6485 3127.1182 21.5355 3147.5473 20.1534 3158.1909 7.4752 3178.9472 17.7232 3180.9919 13.3207 > 1.13131 GHz 0.66671 GHz 0.49867 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$