NIST 07101402223D 1 1.00000 -609.94975 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 -3.8459 -5.7821 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 -5.9679 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 -4.9151 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 -4.5523 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -3.4466 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -3.6346 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 -2.6354 1.2073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 -1.4365 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 -1.1548 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9017 -2.1390 1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 -0.3440 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 -1.8172 1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5932 -0.9322 2.9081 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2648 -2.2683 1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 -6.6184 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -6.9455 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -5.0227 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 -4.4069 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -0.1445 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 0.0887 2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 -0.7495 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 0.4751 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5640 -0.7766 3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 -0.7897 3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 8 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 8 9 2 0 9 10 1 0 10 5 2 0 5 4 1 0 4 1 2 0 1 2 1 0 2 3 2 0 3 6 1 0 5 6 1 0 6 7 2 0 8 7 1 0 1 15 1 0 2 16 1 0 3 17 1 0 4 18 1 0 9 19 1 0 11 20 1 0 11 21 1 0 11 22 1 0 13 23 1 0 13 24 1 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. > 2014-07-10 > 15821-13-3 > B3LYP/6-31G* > 3.2719 debye > -609.949745326 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.9398 5.4687 76.1952 1.8520 98.2774 1.7037 129.8430 2.0538 178.0730 4.4269 186.7428 2.6836 257.6540 1.7784 294.3614 4.1601 352.8320 6.0511 366.0541 6.6193 382.2886 187.9884 434.3755 5.0357 471.4656 2.4979 487.0941 1.8886 519.1801 2.2184 528.9138 0.6989 588.2934 20.7616 596.5876 14.7520 637.9674 26.8247 662.6930 1.1790 676.9253 7.5481 748.7996 0.4605 777.2459 6.7008 796.3508 44.8930 813.2829 11.6284 865.8204 3.5290 896.1685 0.3762 917.4941 8.1876 955.2928 1.4254 976.0382 1.8879 1002.5180 0.2621 1008.0976 1.6017 1043.1711 11.8549 1058.6270 2.8806 1069.7318 2.9156 1106.0340 3.2919 1155.3887 0.9298 1189.6404 9.6698 1221.9628 3.3482 1254.2771 21.0673 1296.1264 8.6438 1335.3362 88.6319 1380.9054 103.2360 1383.8724 38.0613 1399.8144 15.2157 1432.9067 10.7706 1457.7469 0.2182 1500.5448 5.4704 1513.4665 6.9688 1517.3492 1.4825 1557.5286 21.9444 1615.4455 18.9513 1638.8671 135.9267 1644.6235 76.3740 1672.4774 1.3420 1783.8122 225.2663 3045.6722 21.7708 3096.1249 17.5233 3160.7557 7.0915 3188.5383 6.2993 3197.9068 6.8242 3203.3875 21.4882 3220.0721 14.2549 3249.7252 3.9214 3580.2688 43.4467 3704.3241 29.1503 > 0.84600 GHz 0.71802 GHz 0.39944 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$