NIST 07021513093D 1 1.00000 -838.82955 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 39 0 0 0 0 0 0 0 0999 V2000 0.6010 3.0610 2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 3.9594 2.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 1.6867 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 4.1115 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 1.8631 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 -0.1991 0.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -0.3645 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 2.7456 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 0.5643 -0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -1.5678 -0.5928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -2.4038 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 0.3990 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 -1.7920 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -0.8686 -1.7726 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 1.3328 -1.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -3.0486 -2.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 -3.1689 -3.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -4.2321 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 2.9279 3.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 3.5562 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 3.5182 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 4.9446 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 1.0866 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 1.1426 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 4.7178 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 4.6567 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 2.3546 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 2.2440 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 2.8771 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -3.0283 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -3.0293 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -1.7476 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -2.3348 -3.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -3.1692 -2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -4.1102 -3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -4.0498 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -5.0790 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -4.5056 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 3 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 8 5 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 7 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 9 1 0 0 0 0 13 16 1 0 0 0 0 13 14 2 0 0 0 0 14 12 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 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. > 2015-07-02 > 51235-04-2 > B3LYP/6-31G* > 5.2558 debye > -838.829546283 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.1051 1.8068 46.4877 2.0202 62.7240 2.2959 73.5411 0.6988 93.3744 4.3177 128.3340 0.5900 147.7461 0.6502 164.9213 5.3993 192.0964 1.6451 212.6123 0.8730 218.7593 0.8596 223.7388 1.4459 226.4082 0.4586 230.2171 4.7800 269.2257 3.7340 304.8564 16.1442 337.2280 0.0209 353.0995 1.8417 381.2396 1.1247 402.0192 3.0867 434.6516 15.0355 450.0083 3.2035 462.9051 9.0755 468.4693 2.2015 492.7310 5.5417 498.1961 6.4159 578.0667 14.5188 626.0268 5.8188 712.1452 5.6352 735.1428 1.5231 752.5510 17.3709 759.1375 6.9674 778.7011 32.9960 807.4435 0.2565 817.1546 3.5664 854.6196 0.4441 891.8756 10.1560 907.7306 3.9488 911.4804 6.3072 943.9801 1.1405 966.5328 22.2322 1021.7955 5.6120 1038.2785 3.4821 1055.1307 18.4380 1076.3184 1.5247 1086.6020 26.1753 1095.1396 24.1143 1100.1396 0.8091 1105.2622 1.9546 1136.5745 7.7617 1160.5147 20.3294 1166.0917 38.9983 1179.8525 73.0995 1184.6149 65.2594 1208.0769 21.9826 1223.7734 0.9137 1239.0114 4.9236 1274.8081 12.1490 1295.5620 0.7539 1302.2500 1.6889 1305.8582 6.4608 1334.8881 102.7526 1351.7542 0.4903 1382.8158 0.6172 1387.7836 18.4477 1389.1160 293.7338 1398.0581 3.6644 1404.6800 30.6144 1408.5588 30.3511 1435.0355 304.6947 1450.6667 38.2204 1470.9104 23.2390 1476.8093 30.8339 1505.1668 21.2339 1510.8612 16.2043 1513.3868 2.4904 1514.9578 0.5674 1515.5740 33.9049 1524.0735 4.7342 1525.5131 7.3168 1527.4434 24.4654 1529.9371 10.6909 1541.6703 1.9700 1546.5492 21.4188 1561.6407 86.2920 1660.1083 794.1466 1768.5115 600.9206 1814.2025 168.9187 3023.9091 23.0832 3024.8761 19.1422 3027.1911 48.0861 3029.4826 33.1963 3043.5815 59.1860 3052.6748 32.8519 3056.9143 21.6063 3072.2557 68.3350 3072.6059 65.3479 3077.4251 36.2261 3080.7126 30.5825 3100.8896 31.8585 3104.1148 27.5457 3111.3484 27.8289 3112.6328 1.6054 3129.6730 17.5296 3154.9975 9.8708 3185.3984 6.6558 3192.5057 10.6030 3195.6411 4.1677 > 0.96188 GHz 0.23686 GHz 0.21166 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$