NIST 08011214483D 1 1.00000 -764.20009 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 -2.9218 1.9847 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 3.2660 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 3.4156 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 0.8726 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 1.0127 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 2.2999 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 2.5333 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 1.2650 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 0.0443 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -0.2423 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -1.0465 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 -1.9466 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -0.9216 -2.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 3.4427 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 4.6455 1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 2.7588 2.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 1.8515 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 4.1437 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 4.4101 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -0.1250 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 3.1274 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 1.3843 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -0.8235 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -0.8833 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -2.3805 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 3.4280 3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 11 12 1 0 11 13 2 0 7 14 1 0 14 15 2 0 14 16 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 5 6 2 0 7 6 1 0 6 3 1 0 3 2 2 0 2 1 1 0 1 4 2 0 5 4 1 0 1 17 1 0 2 18 1 0 3 19 1 0 4 20 1 0 7 21 1 0 8 22 1 0 9 23 1 0 10 24 1 0 12 25 1 0 16 26 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 > 18274-34-5 > B3LYP/6-31G* > 2.4471 debye > -764.200091013 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 11.9638 0.0113 40.6882 2.1048 47.0456 1.2379 81.1329 0.1097 121.8526 1.2061 124.7740 0.0581 188.4810 0.0907 224.8235 2.2521 296.0855 0.0433 323.5758 0.8478 369.1029 0.4945 395.3791 1.1519 429.2428 13.1742 466.8507 0.8109 490.1855 1.9532 508.2133 4.5889 514.7165 0.8494 606.4816 36.8288 611.3173 74.4037 639.8068 69.2865 651.4492 38.5649 674.7719 4.3339 725.5008 8.4815 732.2325 70.2353 741.4867 67.7563 765.4646 23.3383 780.6947 11.4087 800.7314 55.7775 854.2101 9.2136 889.2671 15.2403 897.6047 6.1789 921.5883 2.7401 960.1894 4.4886 970.2363 0.3221 994.6530 0.3279 995.4302 0.3059 1021.6193 4.2640 1061.0348 3.6802 1082.2975 3.6010 1141.9408 16.6053 1150.5298 285.5970 1191.0140 205.0071 1200.8145 0.2656 1207.3885 3.5766 1211.8197 3.5892 1225.1854 9.0683 1285.4493 12.0992 1295.0162 3.9900 1300.5493 8.6963 1344.0533 0.3584 1353.0447 18.5074 1362.2278 0.1319 1378.8805 54.6053 1384.7600 41.2018 1436.8401 1.0505 1494.4486 6.3720 1543.3841 23.8109 1636.3163 0.8717 1661.2220 1.4277 1762.7505 7.6976 1834.6883 280.7047 1850.7407 243.9126 3034.7000 9.7987 3043.2605 7.4341 3171.8198 4.1350 3186.6263 1.1624 3192.7033 28.2326 3197.0526 8.5628 3206.3438 12.3792 3213.8925 18.4069 3675.7748 53.7088 3681.0525 55.1737 > 0.81563 GHz 0.44039 GHz 0.32190 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$