NIST 07181217313D 1 1.00000 -430.22673 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 1 0 0 0 0 0999 V2000 1.7204 -1.9477 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -1.4441 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -2.0467 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -1.5914 -1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 -0.0835 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 0.3781 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 1.8635 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 2.3242 -2.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -1.4446 -0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -2.0094 -3.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -1.7132 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 -3.0376 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.6843 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -0.3468 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -1.8158 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -3.1424 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -2.1278 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 0.4974 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 0.1698 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 -0.2273 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 0.1906 -3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 2.4694 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 2.0566 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4032 2.1784 -3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 3.3873 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 1.7599 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 -0.4790 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 -1.4484 -3.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 -1.8372 -3.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -3.0764 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 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. > 2012-07-18 > 38514-04-4 > B3LYP/6-31G* > 1.8028 debye > -430.226725655 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.4910 0.2194 48.9798 1.0148 62.6382 3.6701 82.5114 0.4496 116.0030 0.7320 129.0240 0.7900 155.0418 0.3254 162.4578 1.0764 227.8116 0.0720 249.6613 0.1441 253.1647 1.4462 297.0585 0.0176 318.2147 122.9958 340.5687 2.1967 405.1043 7.8305 442.2042 2.2379 464.4020 8.1814 587.6938 2.5560 741.7828 3.0792 760.5201 2.3843 794.4058 0.1138 827.8128 1.8181 859.6699 2.1295 911.5180 2.7043 927.0046 0.7441 954.7255 3.7016 994.1659 3.6711 1020.1198 1.4976 1030.3116 15.1849 1039.3422 14.1316 1056.4787 3.2799 1073.4999 0.5589 1083.5692 94.6728 1100.9146 3.8564 1138.0310 8.2366 1153.9105 11.3545 1203.2077 3.6313 1217.9429 2.5108 1260.5536 1.9788 1280.1864 1.0497 1295.5202 0.9114 1321.3513 7.5313 1332.4566 0.4038 1344.1170 1.1289 1349.6628 0.5338 1354.4691 1.2861 1388.8533 1.9786 1402.1643 7.3272 1405.3261 11.7540 1421.5536 2.5668 1426.4894 1.3985 1440.5175 42.9274 1441.4269 16.3789 1445.9558 9.5963 1510.7982 0.7048 1513.5760 0.7196 1517.4717 0.4763 1525.1679 0.5470 1528.1544 1.7410 1530.2574 6.0078 1532.6294 1.9185 1535.6104 4.5759 1542.3646 4.1022 1546.5413 0.9096 2983.0009 57.0653 2998.1682 9.7781 3011.1366 5.1280 3016.5889 10.8731 3019.6202 40.8719 3023.7300 21.0171 3026.9646 62.7410 3039.8723 12.8340 3041.9887 41.3416 3044.5882 19.5660 3047.7306 20.1163 3050.6136 7.7159 3072.4082 79.7563 3079.6199 21.5343 3097.9492 85.8168 3105.9540 14.3714 3106.8279 87.4458 3111.2353 43.9906 3116.4479 41.5414 3738.1083 7.6647 > 2.49108 GHz 0.39925 GHz 0.36807 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$