NIST 07021514123D 1 1.00000 -1252.85440 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 1 V2000 -1.3832 3.5524 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 3.7060 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 3.9192 -0.4374 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 4.3356 -2.5697 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 2.2842 -1.8549 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 3.1436 -2.5522 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 3.0370 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 5.0237 -1.4283 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 2.7377 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5757 1.7567 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 2.9939 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 3.7324 0.8984 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 1.7710 -0.0969 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 1.7360 -0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 4.0439 -0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8037 0.3812 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7334 -0.5142 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 2.2269 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 -0.0499 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 1.3264 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6693 2.2487 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8533 3.1912 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5569 3.5554 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 0.9920 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8222 0.0092 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -1.5810 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 3.2860 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 -0.7483 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 2 8 1 0 7 11 1 0 7 12 1 0 7 13 1 0 9 10 1 0 11 14 1 0 11 15 2 0 14 20 1 0 10 16 1 0 16 17 2 0 17 19 1 0 19 20 2 0 20 18 1 0 10 18 2 0 9 21 1 0 9 22 1 0 9 23 1 0 14 24 1 0 16 25 1 0 17 26 1 0 18 27 1 0 19 28 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. > 2015-07-02 > U307276 > B3LYP/6-31G* > 3.4529 debye > -1252.85440145 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.5213 0.2549 25.4506 0.1975 30.6138 0.3229 46.5846 0.2997 63.8927 0.0743 72.1857 2.3929 99.5997 0.7820 131.5496 1.6840 156.0356 1.5328 205.9792 3.8775 213.8558 2.5008 224.9360 1.5764 231.6598 0.1305 258.3032 2.0441 287.1269 2.9551 294.0037 1.6594 316.4615 7.3010 332.9345 0.3251 362.8524 1.2004 367.4735 0.3933 397.8516 0.0758 448.3196 3.1127 450.6625 4.2414 512.5562 9.4656 522.7672 17.2690 530.5788 0.6051 565.6062 27.8793 578.2801 23.9902 588.9179 14.2875 597.9853 7.2212 624.0721 44.7676 653.0144 14.4126 705.3763 13.0608 718.6621 30.1217 748.6463 22.0200 758.8679 0.2924 792.1966 38.6655 845.0452 76.9269 885.3511 0.2215 925.6521 8.9645 957.4602 14.6743 964.2504 84.0884 968.4163 0.1253 1015.3949 0.9741 1043.1557 6.3146 1077.0769 8.4004 1129.9832 7.0374 1140.4948 145.3692 1147.0119 7.1565 1178.7014 62.2499 1207.1563 4.4671 1210.3712 72.9406 1215.4813 47.9207 1241.7393 152.3411 1261.7480 340.8351 1277.6669 57.1733 1294.8704 59.6658 1305.7728 60.4413 1342.9299 42.2638 1364.0302 106.0876 1371.2933 2.6607 1444.1352 0.2285 1481.9741 75.0182 1517.6124 14.8851 1520.7126 24.4487 1538.1904 19.6545 1600.2173 273.9670 1653.5247 79.4497 1668.8645 16.2022 1806.4149 275.2671 3046.1295 24.4415 3103.8073 18.3673 3130.3881 15.7479 3175.6369 7.3084 3188.4398 15.8154 3207.4442 21.9983 3257.4549 2.7742 3612.1894 45.7864 > 0.85672 GHz 0.15426 GHz 0.14705 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$