NIST 07091510013D 1 1.00000 -654.01358 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 35 0 0 0 0 0 0 0 0999 V2000 6.1320 1.8068 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 1.8441 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.7035 -1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5480 -0.4964 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8041 -0.5877 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5861 0.5774 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8244 0.5928 -0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -1.9339 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 -2.3451 1.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 -3.7257 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 -1.4505 2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9934 3.0455 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9859 3.6311 0.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 4.5895 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 4.2214 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 2.7882 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 0.7534 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -1.3939 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 -0.2952 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0508 -2.6960 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3637 -1.9645 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2946 -4.0294 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 -4.3841 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 -3.8876 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 -1.7721 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 -0.4314 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -1.4324 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0310 2.7807 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 3.7822 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0732 4.9637 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0289 4.0986 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9895 5.4649 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 4.5831 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 3.4694 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 5.0759 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 3 2 2 0 0 0 0 3 17 1 0 0 0 0 4 3 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 6 5 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 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. > 2015-07-09 > 15827-34-6 > B3LYP/6-31G* > 1.3441 debye > -654.013582208 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.7386 0.1678 42.8456 0.2214 52.6665 0.7640 67.2199 0.3771 78.9524 0.5181 108.9963 1.0888 175.6066 0.1152 237.0487 0.1731 251.4025 2.5960 254.8824 0.2975 263.7296 1.2228 277.4292 3.1034 293.7233 2.0226 311.7828 2.2967 323.2108 50.8190 329.0915 23.2116 337.5635 4.0505 348.1886 6.9916 384.9909 8.1230 409.9185 2.4922 442.5943 0.7232 458.1528 0.2522 500.2459 4.8083 547.7677 1.0912 560.7255 4.0636 574.3748 5.2478 656.0522 6.3957 716.7937 1.0733 765.9724 21.2171 801.6144 18.6330 854.5392 30.0551 858.1442 2.9778 865.8076 12.1154 927.2543 6.4670 940.5403 4.1655 960.7297 2.0155 986.1854 2.7714 1014.6613 15.3308 1052.6545 55.6995 1055.0632 71.0546 1074.8602 9.3481 1076.9799 7.7777 1117.8174 15.7508 1132.4817 5.4286 1132.9063 7.1550 1178.0501 17.0709 1182.3843 2.8961 1195.9397 5.2897 1214.7875 17.4936 1217.5765 12.5322 1234.6833 69.0882 1252.6909 9.6397 1282.5627 6.6467 1301.4772 10.5287 1307.6937 12.5450 1309.7800 10.5303 1321.3350 72.2021 1352.9200 17.0742 1385.4664 31.9628 1413.7657 49.9576 1422.0347 25.7624 1464.9338 3.6598 1466.0462 2.9247 1494.4188 11.2436 1498.1840 0.5754 1505.2006 66.6416 1511.7956 11.2279 1512.1405 8.8969 1516.5693 10.7177 1522.3926 0.9547 1524.9316 3.7906 1528.0641 18.3671 1529.3437 6.6694 1530.1208 5.1475 1538.5731 2.7622 1541.1790 3.5701 1542.6944 6.9503 1654.7279 18.5638 1664.5047 11.3286 2842.5728 89.1970 2910.1379 55.5591 2910.8208 37.4196 2913.4807 39.2862 2928.7586 237.1485 2931.0845 130.5319 3066.3201 18.8371 3073.6384 31.9352 3077.4843 43.4035 3081.9700 40.4406 3089.2640 12.6595 3091.6616 29.0271 3119.3811 33.2106 3122.5634 31.4317 3133.1502 29.4214 3144.2128 22.0440 3177.6553 5.1860 3186.5975 15.5943 3207.8085 24.8993 3749.0909 60.2225 > 1.01139 GHz 0.33691 GHz 0.29144 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$