NIST 07011500053D 1 1.00000 -353.79620 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 3.3893 4.3681 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 3.7659 3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 3.7362 2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 3.9636 2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 2.6934 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 1.9225 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 0.9372 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 1.2137 1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 2.2523 2.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 5.4442 3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 4.2901 4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 2.6997 3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 4.2262 4.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 3.8410 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 4.3331 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 4.4902 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 4.6379 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 2.9956 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 2.0061 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 1.3460 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 2.6402 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 0.8581 2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -0.0653 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 0.2647 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 1.4929 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 1.9579 3.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 2.1626 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 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 9 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 2 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 4 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 5 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 6 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 7 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 8 1 0 0 0 0 9 26 1 0 0 0 0 9 27 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. > 2015-07-01 > 293-55-0 > B3LYP/6-31G* > 0.0519 debye > -353.796199574 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 110.8407 0.0286 122.8084 0.0238 187.9009 0.1579 194.7663 0.0899 272.0646 0.0733 295.4247 0.1868 315.7289 0.0553 322.8602 0.0835 372.4397 0.0822 448.9159 0.3993 452.1447 0.2207 477.4031 0.0204 702.4920 0.3030 746.3061 3.9526 764.7167 2.8137 779.8702 0.5293 826.0922 0.1172 866.6361 1.1076 887.0926 0.3827 935.9419 1.3625 943.0952 0.0093 950.1216 0.8435 1035.5045 2.0702 1036.3461 2.0100 1070.5603 0.3768 1076.9373 0.1797 1085.3027 0.4926 1090.0745 0.2017 1127.9082 0.3731 1131.7662 0.1299 1204.9413 1.0157 1209.9220 0.4284 1226.9316 0.6752 1236.9765 0.0339 1301.0804 1.3547 1306.8344 1.1677 1314.8164 0.1536 1319.8626 0.0193 1343.7578 0.7183 1368.4005 0.8748 1386.6339 5.1958 1391.3343 4.2530 1397.9205 0.2140 1402.4456 1.5422 1408.4360 2.2760 1411.9295 1.9946 1418.1267 4.1073 1419.2115 4.8878 1514.8420 2.1947 1516.3120 1.0705 1517.6303 0.0608 1521.3744 1.7687 1522.6317 3.6841 1524.7370 4.9738 1527.1606 5.7511 1544.2446 1.2957 1551.1247 16.1095 3015.1117 33.4754 3016.2554 30.4131 3017.8537 4.7478 3022.7529 15.3408 3024.4949 11.6590 3029.4691 0.8172 3038.8543 11.8321 3039.0978 8.3698 3044.6967 22.4808 3048.9355 44.3892 3053.6336 94.2811 3057.4391 0.2284 3063.2303 11.7144 3064.0933 0.0716 3070.5014 180.4654 3072.9008 138.6606 3085.8618 13.6493 3087.4543 92.7301 > 1.69799 GHz 1.60630 GHz 0.94931 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$