NIST 07011505023D 1 1.00000 -468.05937 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 1.7254 3.6734 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 2.3031 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 1.5333 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 3.6812 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 1.9882 3.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 2.6328 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 1.1520 4.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 2.6747 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 1.2435 5.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 1.6866 2.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 0.9761 4.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 1.8732 3.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 4.1646 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 4.3210 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 2.4451 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 1.6686 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 0.4868 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 4.6634 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 3.0243 3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 1.6407 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 1.4721 5.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 0.1051 4.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 2.4176 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 3.6955 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 2.2450 5.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 0.5320 6.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 0.6563 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9616 1.8344 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -0.0047 3.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 2.8621 4.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 1 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 2 1 0 0 0 0 3 5 2 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 5 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 7 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 9 1 0 0 0 0 11 29 1 0 0 0 0 12 10 1 0 0 0 0 12 11 2 0 0 0 0 12 30 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 > 676-22-2 > B3LYP/6-31G* > 0.1692 debye > -468.059365850 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 93.3779 0.0817 113.8582 0.0036 135.5977 0.0528 149.2866 0.1661 156.0308 0.1700 209.9899 0.8414 226.9059 0.5660 228.7675 1.5402 265.1372 2.5841 320.2651 0.0085 340.6062 0.0219 342.5664 0.1387 385.5304 0.1238 459.6222 2.6112 466.3913 0.4183 506.7796 2.1307 545.5150 0.0005 607.0983 0.5529 748.0068 3.3777 765.4136 2.3335 804.2620 3.2989 828.3357 0.0866 873.9493 0.4716 882.4828 1.6901 922.1227 0.1550 924.9032 0.5854 933.6165 2.7246 960.6522 2.6264 981.0833 3.2920 997.6917 2.2254 1011.9131 24.9429 1014.4993 24.0122 1019.6608 1.2314 1031.5001 13.2512 1052.0701 14.8245 1067.5358 2.0484 1114.6125 4.7157 1119.4642 0.1005 1157.0003 3.1411 1177.5691 0.0941 1223.8659 1.2646 1226.5599 1.0098 1237.1564 1.1592 1240.3818 0.2121 1266.2415 0.1440 1311.6437 3.9570 1328.0052 0.7622 1343.2944 2.0318 1344.9192 1.5171 1350.8037 3.6743 1352.5692 0.1936 1372.5110 0.0035 1383.3832 2.6502 1387.3906 11.3794 1394.1265 3.2549 1401.9008 4.3534 1417.6950 3.8293 1507.4438 9.7375 1507.5138 3.3859 1510.6771 9.3999 1512.8664 2.0971 1517.6859 0.0567 1518.9652 0.1227 1752.5161 0.1068 1752.7221 1.2338 1755.7637 0.2805 3006.8020 16.9566 3015.4608 21.3669 3015.5052 24.8206 3018.0983 66.4504 3027.8744 122.8038 3029.0465 54.9836 3029.9695 8.3333 3044.8307 49.7274 3057.5065 7.7495 3058.0456 3.1725 3074.9332 65.9722 3075.7074 4.1466 3123.2252 30.2414 3123.7257 12.8798 3124.8705 3.2096 3129.1098 61.2227 3156.0160 15.1719 3157.2295 30.9596 > 0.96152 GHz 0.90404 GHz 0.51736 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$