NIST 06231416033D 1 1.00000 -402.13948 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 1.9764 -4.5362 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 -3.8218 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -2.4726 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -6.0158 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 -1.7970 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -1.8581 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -0.4140 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.5155 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 0.2541 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -4.2085 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 -4.2905 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 -6.6050 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -6.3266 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -6.2430 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 -2.3652 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 0.1445 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 -0.0439 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 1.3365 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 9 7 1 0 7 5 2 0 5 3 1 0 3 6 2 0 6 8 1 0 9 8 2 0 1 10 1 0 1 11 1 0 4 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 7 16 1 0 8 17 1 0 9 18 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. > 2014-06-23 > 14529-53-4 > B3LYP/6-31G* > 0.5255 debye > -402.139475858 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.8454 1.0206 105.5503 4.4082 161.9390 3.0927 221.6028 0.0324 266.4328 0.9846 344.3855 2.0798 425.5644 2.7853 444.7539 1.9887 535.2909 2.0826 628.9279 1.6827 648.8194 2.8394 751.5754 1.3759 789.8046 51.6751 821.6287 0.0011 842.4887 7.5034 878.5269 2.0293 946.4819 20.7724 970.4492 0.3109 994.8275 0.0010 1004.7204 7.2201 1063.3346 29.9837 1077.1740 60.6004 1124.2782 3.4006 1149.7091 10.4118 1177.1965 11.8647 1192.5746 3.7271 1303.9046 0.7238 1315.5932 180.2291 1334.0041 17.2385 1353.3628 162.8666 1406.8597 32.8221 1445.2295 48.8925 1485.5687 66.5729 1516.0590 4.9148 1522.8147 122.5658 1527.9148 8.5895 1550.9040 1.4113 1628.4210 40.6485 1658.7899 142.2092 3059.9421 21.0702 3061.7792 20.2920 3098.5885 14.0124 3130.6208 27.7354 3138.2417 39.8003 3172.3928 25.2447 3194.7107 12.1866 3218.8817 21.2049 3226.8847 4.6569 > 4.99910 GHz 0.95453 GHz 0.80960 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$