NIST 07021513063D 1 1.00000 -514.14240 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 5.7150 6.1943 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 4.5637 -0.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 5.0284 -1.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 4.2166 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8877 2.8999 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 1.7310 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7524 0.5697 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 -0.6165 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -0.6777 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 0.4546 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 1.6492 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 4.8351 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9468 2.6410 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8352 0.6083 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -1.4920 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 -1.6030 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 0.4101 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 2.5209 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 4 12 1 0 0 0 0 5 4 2 0 0 0 0 5 13 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 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. > 2015-07-02 > B6002351 > B3LYP/6-31G* > 4.9030 debye > -514.142400530 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.9158 1.6662 31.3654 1.1757 152.8897 4.5450 183.1826 2.9275 227.1860 0.5995 350.5821 0.1325 382.3481 2.7100 416.0855 0.5471 505.6337 4.6830 551.1230 11.5528 618.5053 4.3593 648.0043 3.5112 692.3275 7.2626 712.1739 25.9664 779.6033 1.2455 788.9875 4.0187 824.5243 34.4000 834.9787 36.9100 860.5039 0.3859 946.9901 5.2877 973.5966 23.2405 980.6309 3.0441 999.9958 4.2874 1011.8278 0.5850 1018.7716 0.3344 1061.0832 3.6746 1122.1534 5.9567 1195.7363 2.9898 1206.7601 11.5715 1225.7982 12.3073 1305.0284 14.1519 1373.1219 24.5956 1378.2393 23.0903 1389.8446 369.1078 1438.5071 11.7526 1497.4208 13.1314 1542.2197 5.4969 1610.6592 63.2978 1632.6157 30.6319 1658.0261 51.4863 1691.4511 201.2174 3149.1887 7.3562 3182.5805 6.2358 3192.4546 2.0171 3203.9698 23.9430 3214.4531 22.8955 3261.1399 2.8994 3289.0623 11.2461 > 3.20061 GHz 0.59606 GHz 0.50559 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$