NIST 06231423003D 1 1.00000 -764.20987 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 -1.0611 0.2694 1.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 0.3333 0.3345 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.7643 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -0.6061 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 -0.0627 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 2.4731 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -1.7902 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -1.3989 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -2.4426 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 0.7454 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -0.0237 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 1.9387 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 3.4519 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 2.5926 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.6387 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -2.6352 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -1.9855 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 -1.4880 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -3.3861 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -2.3911 -2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 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. > 2014-06-23 > 757-54-0 > B3LYP/6-31G* > 2.0295 debye > -764.209867326 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.0390 1.0738 68.5478 4.8730 74.8527 0.1875 87.6467 4.6988 102.1244 0.1628 116.8637 0.4608 142.3380 1.7421 203.6740 14.1007 234.2180 7.0230 249.7442 4.5898 321.3891 4.1312 389.2512 22.6598 395.3717 0.9565 468.3171 8.4790 498.5148 27.6607 624.5958 52.9469 731.2886 58.3935 799.0651 100.9165 814.6489 60.4763 885.6406 62.6988 945.7065 44.7315 950.1024 15.9619 1037.7146 7.7442 1069.6903 386.0270 1081.3244 187.1600 1101.7658 63.6295 1185.9198 0.9233 1189.1465 0.1906 1208.6418 10.4926 1210.2118 13.1960 1226.2939 9.2491 1272.5397 17.3263 1273.9078 151.7771 1339.4341 1.7592 1464.9047 3.5375 1487.2756 8.4660 1493.0382 0.9504 1495.5355 1.0462 1521.6391 4.0900 1522.8522 4.0393 1534.2314 8.5281 1538.3445 5.4793 1728.1383 8.5487 3055.3004 6.5651 3062.9646 46.9287 3064.4494 41.7766 3118.1479 2.6342 3139.1497 20.3674 3142.9650 23.0633 3158.7359 6.7988 3161.0708 14.1685 3166.4076 19.9395 3175.6592 5.2620 3241.2761 16.0865 > 2.10689 GHz 0.98705 GHz 0.83805 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$