NIST 07061520593D 1 1.00000 -515.47983 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 1.6891 1.9572 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 1.3871 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 0.0164 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 3.4304 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 1.3465 -1.3852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -0.3981 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -0.9167 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 0.5933 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.7800 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -2.2346 0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -2.6461 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 3.5749 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 3.9180 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 3.8824 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -0.5812 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 1.1745 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 1.3105 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 0.0846 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 -2.1768 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -3.7226 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 7 2 0 0 0 0 11 10 1 0 0 0 0 11 20 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. > 2015-07-06 > 1006-96-8 > B3LYP/6-31G* > 3.7758 debye > -515.479825068 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.4617 1.2404 67.0890 1.6596 92.3320 0.3832 103.4571 0.3352 111.6230 1.0052 188.7734 0.8512 268.9997 1.7045 290.6133 1.0782 333.8330 2.7475 441.8618 4.2243 452.9120 4.3908 527.5503 3.7060 556.4059 8.0389 581.4146 7.3688 596.3849 5.7701 692.4221 5.6090 740.9569 5.6018 795.8674 8.5401 832.0238 4.1609 854.2224 17.2111 919.4058 20.1994 941.3452 15.2305 978.0527 0.5749 1017.3492 3.9623 1028.5999 56.4896 1074.2717 4.0321 1075.7499 5.4635 1100.7285 13.8983 1188.2914 123.1974 1233.0074 209.8116 1238.4792 296.4288 1274.2045 57.5718 1311.4179 0.1537 1334.0411 3.8799 1424.0026 50.6419 1442.2289 1.9473 1457.1954 35.9443 1499.4973 12.6772 1504.3377 8.9498 1511.4445 7.0599 1516.6458 13.5094 1539.0763 29.6161 1623.5586 0.5966 1651.7600 25.2038 1859.9299 204.3071 3054.8194 14.8068 3073.4027 1.5563 3110.4516 11.7613 3135.7430 4.6704 3139.9143 16.1194 3176.4225 17.7502 3186.4400 6.5886 3195.6852 32.7554 3200.2921 7.8174 > 2.08304 GHz 0.80618 GHz 0.63370 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$