NIST 07011504023D 1 1.00000 -652.29275 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 4.3734 3.3606 1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 4.3107 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 3.9494 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 2.0927 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7206 3.6937 1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8737 4.5652 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 5.5125 1.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 3.9026 0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 4.4717 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 4.3989 2.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.0544 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 5.9772 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1095 3.6875 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 1.7740 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8192 5.2606 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8343 5.1580 2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 4.2172 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 3.9639 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 1.4228 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 0.6953 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 0.1815 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 6.4665 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 6.2232 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 6.3740 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1287 3.1001 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0093 4.3117 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1415 2.9973 2.3250 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 4 2 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 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. > 2015-07-01 > 1462-12-0 > B3LYP/6-31G* > 3.3048 debye > -652.292751298 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.6289 1.4449 37.1971 1.0582 62.2510 1.0848 73.6259 1.1612 99.7813 1.1498 100.9463 1.5919 121.4438 1.0226 134.3154 0.1775 177.4014 0.1167 195.6363 0.5063 222.0974 2.8670 229.8670 0.7438 263.2552 1.4222 268.9016 0.5393 323.1769 9.3476 344.4222 20.4212 396.0088 3.1543 403.6592 3.5163 460.4982 0.8298 536.4145 6.7595 582.8757 6.5547 708.8411 9.6800 755.1388 8.9880 791.4985 5.8846 814.8202 12.2218 820.1885 3.0574 865.0318 16.7589 880.7223 7.4475 900.4768 3.8866 906.9249 1.8917 983.4586 26.0124 1026.3419 5.3769 1050.3826 25.1318 1082.0791 2.5765 1089.1989 214.2830 1130.1508 29.7284 1147.1020 7.1029 1150.8606 333.0892 1192.8317 3.8077 1208.8524 18.0254 1252.4091 116.0071 1305.4137 447.6190 1306.2742 36.3127 1342.3976 9.8405 1400.5127 58.0771 1416.6145 3.9019 1425.8282 46.1490 1439.5771 11.7880 1444.1814 15.1900 1451.2771 7.2678 1505.0041 5.4696 1514.3094 11.3399 1515.7495 8.6004 1516.9022 5.7550 1518.8606 3.9429 1527.2014 2.4904 1536.6868 7.6619 1546.8464 4.3600 1712.0221 18.7755 1789.8660 152.9502 1827.6910 294.9632 3042.5912 15.5427 3061.1099 18.8663 3061.3971 15.1722 3075.2692 16.4758 3086.2097 12.5854 3092.4545 25.6153 3113.6890 3.6454 3127.5619 23.6576 3132.0885 25.9039 3139.7259 7.7352 3141.3773 40.3496 3159.4913 24.8362 3166.5440 5.5286 3192.9079 7.7084 > 1.37892 GHz 0.41069 GHz 0.34120 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$