NIST 07071521393D 1 1.00000 -750.14136 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 37 0 0 0 0 0 0 0 0999 V2000 6.4000 1.7015 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 1.8798 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 0.7881 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 -0.5071 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0007 -0.6952 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8165 0.3986 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 3.7182 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3948 4.9988 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6977 5.8170 -1.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4017 5.1247 -2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6045 3.8360 -2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2851 2.9047 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5108 2.3881 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3933 7.1586 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 7.7631 -1.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7166 7.8820 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 7.6712 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 2.8793 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 0.9512 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 -1.3594 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 -1.6986 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7828 0.2498 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 3.9914 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 3.0843 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5494 5.5689 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 4.7334 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 5.8178 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 4.9059 -2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 4.1069 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 3.2884 -2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9586 3.1029 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7004 7.6043 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7621 8.9406 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 8.2872 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 7.9574 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 6.6269 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 18 1 0 0 0 0 3 2 2 0 0 0 0 3 19 1 0 0 0 0 4 3 1 0 0 0 0 4 20 1 0 0 0 0 5 4 2 0 0 0 0 5 21 1 0 0 0 0 6 5 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 1 1 0 0 0 0 12 13 1 0 0 0 0 12 7 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 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. > 2015-07-07 > 37083-27-5 > B3LYP/6-31G* > 2.3050 debye > -750.141357302 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.3349 0.6366 37.2721 0.7403 56.6294 2.9359 69.8343 0.9708 106.7223 0.9937 117.7481 10.5233 139.7351 67.9832 189.1616 10.8852 219.5753 1.1602 225.4647 0.5447 253.4735 1.1065 269.9422 3.6051 276.4731 4.1708 336.4190 5.9936 355.1942 2.3619 382.1308 3.6587 417.9811 0.0446 428.9856 0.1617 450.9300 7.9592 476.5856 1.9739 496.5190 7.8975 528.4929 7.5394 550.3669 5.1597 583.1184 11.9631 635.4795 0.0106 659.8576 3.6256 705.7414 2.5771 716.0099 23.5116 724.4324 2.4841 733.8981 1.7571 773.5620 30.3174 804.6345 1.0880 814.4044 0.1464 862.6977 0.0953 893.0946 15.9098 919.1617 7.8646 930.3337 2.2502 970.3774 6.8302 972.5072 9.0617 983.4782 18.4766 997.3728 3.3340 999.3803 17.6852 1018.2887 1.4287 1022.0236 4.1702 1036.6364 47.0187 1047.6351 3.4406 1063.6887 0.7819 1092.3854 7.6759 1106.0806 18.1217 1115.0242 32.6011 1136.7946 6.2288 1161.4225 16.3922 1192.4404 13.2902 1196.1529 38.2208 1215.0071 5.0537 1218.9883 1.2592 1244.0170 131.8962 1249.9612 70.3589 1295.8442 5.6634 1304.0176 16.2195 1315.0514 35.9823 1336.7052 1.8121 1355.3658 14.5016 1362.7017 3.5044 1366.8152 0.2199 1371.7175 2.6329 1385.9259 1.5579 1414.0758 17.0470 1423.1044 65.8451 1435.6790 12.7442 1466.4738 166.5961 1492.4332 2.3411 1494.5462 10.0932 1504.7052 8.2855 1522.2282 4.3668 1526.5784 1.5982 1532.4422 9.5346 1536.8141 23.3355 1542.5939 14.6292 1546.0739 12.0409 1641.8388 0.2714 1664.9676 5.0120 1752.1388 308.8456 2962.0631 62.1418 3000.0471 51.9116 3054.1581 19.8896 3065.0732 19.7348 3068.8170 12.3170 3071.6722 20.4171 3112.3403 11.0909 3113.2026 17.7388 3115.0575 25.8226 3128.3842 30.1296 3136.7055 35.6972 3162.9371 5.3819 3166.0687 16.8262 3177.3778 7.1732 3185.0107 4.6231 3194.9894 39.7639 3207.3197 26.6949 3243.5824 3.2495 3767.1716 13.5145 > 1.04821 GHz 0.23507 GHz 0.21933 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$