NIST 06301517563D 1 1.00000 -347.96906 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 5.3014 1.7104 0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 1.9571 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 3.2138 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 0.9973 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7337 2.9573 2.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 1.2097 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 2.9602 2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 2.4870 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 3.9841 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 3.5908 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 0.0477 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 3.7169 3.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 1.9979 3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 0.3924 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 3.9755 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 2.3378 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 2.3730 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 3.2850 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 3 2 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 3 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 5 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 7 1 0 0 0 0 8 17 1 0 0 0 0 8 18 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 > 1121-66-0 > B3LYP/6-31G* > 3.7282 debye > -347.969061459 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 70.9099 3.3353 173.9120 0.7976 240.7357 0.2587 315.9105 1.0984 339.5070 2.3154 348.4841 1.2030 487.8255 10.3907 546.5989 3.6812 618.5192 1.6700 671.1220 1.1245 724.1645 5.8148 797.3697 16.4514 829.1119 11.0520 853.9420 0.3098 907.2546 7.9408 939.2846 3.5430 985.8452 1.7988 1020.1998 1.8999 1027.6326 0.8665 1086.1198 3.3144 1111.1476 2.0073 1184.9650 7.2740 1204.4334 30.7686 1231.3270 5.7991 1266.8554 8.4608 1298.5002 25.0853 1310.2161 3.9948 1356.9742 3.8979 1370.2808 2.8904 1394.0577 6.1847 1409.1170 5.4642 1436.2171 9.9209 1495.1606 5.9961 1516.3971 0.7223 1530.7827 9.8091 1536.2123 1.4075 1696.6020 11.5133 1764.7516 219.6283 3031.7301 3.6877 3038.7019 19.9151 3043.8205 33.4003 3056.0955 24.8974 3077.2378 18.9478 3091.7058 39.6452 3098.1515 46.5673 3114.5955 15.5294 3158.4268 14.7437 3190.9736 15.8746 > 3.32023 GHz 1.84879 GHz 1.31419 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$