NIST 08031215053D 1 1.00000 -459.13357 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 -2.3269 -0.3825 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -0.1745 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 0.0611 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 0.0479 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 0.9894 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 0.5893 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 0.0179 -2.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0577 1.2856 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 1.5945 0.9034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 -1.0809 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -0.9044 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 0.7281 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9418 1.6858 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9401 0.2743 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 1.6768 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 2.0171 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 0.3692 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 7 2 0 5 8 1 0 5 9 2 0 2 4 1 0 4 6 1 0 6 3 1 0 3 1 1 0 2 1 1 0 2 10 1 0 4 11 1 0 4 12 1 0 6 13 1 0 6 14 1 0 8 15 1 0 8 16 1 0 8 17 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 > 29393-32-6 > B3LYP/6-31G* > 1.9347 debye > -459.133573427 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.7076 8.2604 78.8959 0.6734 113.3433 7.3893 137.5207 0.1876 246.8526 7.5948 315.7466 1.0817 419.1695 4.0053 458.0148 5.3274 508.8400 2.5376 543.8266 4.4942 581.9266 5.6459 676.5265 17.0763 736.0982 1.3112 761.1528 0.8511 815.5818 9.7590 885.3184 25.3351 941.8374 12.3920 987.1587 4.9929 1004.7278 18.2544 1036.5413 8.8492 1084.9957 15.4420 1095.5281 73.5912 1163.7538 260.0775 1175.5620 22.0558 1210.7531 41.1409 1250.3639 11.3384 1307.3605 11.0780 1329.1389 2.5908 1364.2386 9.3753 1369.0225 8.9503 1417.0045 32.7801 1486.6398 18.2031 1495.0523 3.1939 1498.4940 14.1354 1529.7829 10.9962 1816.8317 131.3901 1893.8165 359.6794 3061.7178 1.6478 3065.0610 16.9743 3068.9777 1.6980 3093.5314 23.0605 3120.3545 4.5827 3143.3695 5.3027 3157.9324 2.9894 3172.9982 9.4534 > 2.91011 GHz 1.27376 GHz 1.01491 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$