NIST 06301520443D 1 1.00000 -275.19561 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 5.2450 2.1566 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 2.2370 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 0.8862 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 3.3452 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 0.9588 2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 3.4262 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 2.0722 1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 3.1127 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 1.3882 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 1.9053 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 2.4915 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 0.5809 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 0.1103 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 4.3128 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 3.1447 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -0.0090 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 1.1511 3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 3.7385 2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 4.1993 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 1.8173 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 2.1383 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 2 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 4 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 6 1 0 0 0 0 7 20 1 0 0 0 0 7 21 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 > 108-87-2 > B3LYP/6-31G* > 0.0779 debye > -275.195612000 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 149.9144 0.0094 221.4492 0.0194 245.6175 0.0009 307.9934 0.0000 325.8934 0.0183 404.9320 0.0546 437.4031 0.1341 447.6981 0.0162 543.4548 0.1879 776.6548 0.0297 798.2630 0.0053 852.4897 0.6384 867.5312 0.5216 883.0198 0.6682 931.0039 2.3707 979.1308 0.3939 988.5021 1.1542 990.5493 2.5988 1046.3252 0.1622 1081.9109 0.1000 1099.0339 0.0379 1113.3422 1.0074 1132.9001 0.6678 1200.4654 0.0847 1237.3165 0.0007 1289.6900 1.8811 1302.7354 2.5758 1304.5481 1.7865 1351.9978 0.2435 1353.3132 1.9199 1386.3516 1.4939 1395.3113 1.3727 1400.8240 0.1684 1401.9118 2.8760 1418.7749 0.0217 1438.3890 2.2996 1508.4606 0.0279 1514.6988 1.1940 1516.8356 1.9490 1520.5845 7.5132 1528.4771 7.3985 1530.1789 2.2392 1535.8437 1.1966 2991.1354 6.9495 3008.1273 20.3807 3015.0086 24.6396 3018.4134 19.4020 3019.9296 8.0255 3024.4853 48.4033 3035.6470 46.5281 3057.9019 74.4555 3060.8706 34.9466 3067.3292 39.7987 3068.2171 52.9480 3074.3946 97.9408 3099.0434 57.9318 3104.4447 39.3013 > 4.18002 GHz 2.16750 GHz 1.57399 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$