NIST 06301517373D 1 1.00000 -271.77273 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 1.8447 1.0955 4.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.7468 3.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 1.0780 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 1.7315 5.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 1.7351 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 2.6776 5.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 1.1141 4.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 0.0255 4.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 2.8103 3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 1.7192 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.0134 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 1.1082 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 1.2600 6.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 2.7913 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 1.6916 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 1.2369 -0.0374 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 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 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 > 110-62-3 > B3LYP/6-31G* > 2.5409 debye > -271.772733167 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 71.8932 1.9571 109.7880 0.9149 139.3555 4.9657 178.6121 0.7853 250.6365 0.0004 294.2575 4.3198 395.4210 2.0000 677.9631 2.7507 691.6310 12.4715 753.5368 2.0803 862.8353 0.0229 897.4467 13.6209 925.1705 0.5198 985.3412 1.3380 1042.9060 2.5143 1075.3546 1.2612 1143.5398 10.7645 1170.0432 0.0069 1251.6931 0.0031 1296.2743 2.1394 1324.0646 0.0821 1343.4643 0.1871 1385.1425 16.3363 1424.0334 3.8562 1437.9518 8.9436 1442.1189 2.2957 1480.0734 14.4230 1514.3806 1.4140 1524.7096 0.5282 1529.9528 6.0272 1540.3806 4.9421 1833.3511 139.9843 2890.2920 166.4517 3009.4576 19.3366 3023.0881 30.4329 3032.3444 10.3842 3044.0084 19.8447 3049.5474 9.9399 3052.8096 37.3126 3090.9092 23.5497 3110.8306 66.5006 3114.7167 40.4137 > 10.32033 GHz 1.45264 GHz 1.31452 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$