NIST 08031215083D 1 1.00000 -382.47225 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 68.7995 10.6307 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 67.6367 9.7924 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 68.8755 11.0302 -1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 69.7842 10.8973 0.5947 N 0 0 0 0 0 0 0 0 0 0 0 0 63.7483 10.0329 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 65.0991 9.4593 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2800 10.3631 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 70.8562 11.7631 0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 67.7591 8.7836 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 67.6810 9.6850 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 69.6216 10.7646 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 62.9233 9.3648 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 63.5584 11.0056 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 63.7162 10.1796 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 65.2435 8.4697 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 65.0901 9.2939 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 66.1397 11.3553 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 66.3099 10.5209 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 70.4771 12.4887 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 71.5082 11.2404 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 7 1 0 4 8 1 0 5 6 1 0 6 7 1 0 2 9 1 0 2 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 5 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 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. > 2012-08-03 > 38291-82-6 > B3LYP/6-31G* > 2.2352 debye > -382.472253493 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.9847 0.6973 77.9318 0.4464 100.6955 1.8727 126.2825 5.3360 130.5386 1.0225 213.0960 15.2454 244.3432 0.8114 277.3795 14.5155 297.8256 7.3418 354.5166 30.0612 447.5633 44.6159 481.0930 93.8298 652.2057 12.6877 740.8351 2.5675 750.7413 3.0117 808.7416 0.4959 910.6425 14.5877 935.6914 11.1306 955.0351 11.2635 1010.1950 39.9661 1040.5828 36.6972 1072.2305 4.7588 1108.6405 3.2531 1134.6240 2.8149 1199.8042 2.7852 1251.7351 7.2787 1280.1894 45.6997 1307.7800 32.4992 1336.5018 8.8378 1349.3656 2.1638 1376.6759 1.0661 1392.0952 21.4236 1422.3389 1.4361 1443.4487 1.5813 1501.5022 9.6993 1512.6071 158.9910 1518.3041 0.7004 1528.9003 1.6462 1529.3531 5.1219 1542.1395 5.6612 1743.7530 53.0388 1779.6388 167.2221 3022.6623 16.2612 3031.5738 2.7508 3038.4330 41.2721 3044.0399 36.5083 3053.0213 25.1629 3070.0682 13.3401 3099.6632 8.2878 3110.1984 74.3855 3114.3098 43.5962 3431.2694 2.7162 3502.7762 0.7827 3623.2428 28.4750 > 6.46718 GHz 0.72918 GHz 0.69583 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$