NIST 06301520273D 1 1.00000 -312.28915 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 20 0 0 0 0 0 0 0 0999 V2000 1.8025 2.3577 4.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 1.5257 3.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 2.0887 2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 3.4890 4.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 1.0333 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 2.9822 4.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 0.5859 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 2.7727 4.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 1.6874 5.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 2.4156 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 2.9778 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 4.1894 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 4.0601 5.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 0.1698 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 1.4463 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 3.8125 4.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 2.3972 3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 2.3339 5.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -0.1762 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 1.4301 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 0.1654 1.4795 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 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 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. > 2015-06-30 > 111-43-3 > B3LYP/6-31G* > 1.0993 debye > -312.289146856 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 41.9736 0.0982 61.1976 0.5258 136.1457 0.3376 157.6871 2.1547 214.6947 0.5995 229.3598 3.9296 274.9032 1.5136 305.7009 0.6265 374.5888 1.1809 459.4585 1.3406 541.8445 1.9794 757.8729 1.7803 790.1988 2.9140 866.5176 2.2897 886.4968 2.5251 915.8851 2.3565 935.3263 5.8801 961.2097 9.3414 1021.5337 30.0937 1075.0334 6.6946 1111.0329 38.4878 1133.9746 3.9442 1161.3353 122.5462 1185.9500 6.5755 1203.6214 22.7691 1283.1274 2.3544 1305.8906 7.0468 1316.1550 0.9405 1337.2658 13.2702 1390.3192 15.3606 1397.1907 4.2680 1421.9994 19.7939 1432.2259 2.4012 1439.9211 12.8899 1456.7411 7.6978 1509.6483 1.2870 1513.5647 2.7724 1517.6906 1.0492 1526.2241 6.0248 1529.7868 3.3328 1538.7884 6.9687 1540.4211 7.3752 1552.0992 3.5533 2972.5445 33.7314 2987.8999 80.8235 3002.2840 46.5816 3039.2882 39.5620 3044.0878 49.7494 3047.3737 20.2672 3048.9672 21.1003 3063.4455 6.9567 3080.2279 17.1698 3083.0780 62.3347 3110.0321 44.1770 3112.1480 61.2637 3131.6433 35.4569 3136.5539 30.3149 > 4.41296 GHz 1.32474 GHz 1.13831 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$