NIST 08101209303D 1 1.00000 -1723.25184 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 12 0 0 0 0 0 0 0 0999 V2000 -0.5324 2.4650 -0.7734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 1.2904 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.8776 -0.5002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -0.3117 -0.9215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 1.1405 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 1.7467 1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 0.3096 2.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -0.3959 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 -1.4748 2.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -2.3774 3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -0.7941 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 0.3147 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 -3.1735 4.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 5 6 2 0 1 2 1 0 5 7 1 0 2 4 1 0 7 8 1 0 8 9 1 0 2 5 1 0 9 10 3 0 8 11 1 0 8 12 1 0 10 13 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. > 2012-08-10 > 51698-77-2 > B3LYP/6-31G* > 3.3929 debye > -1723.25184330 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.5792 0.0305 63.4481 0.3850 83.1161 1.5551 142.7715 4.1961 176.5436 1.6750 183.3723 0.4172 224.1551 1.7450 280.1206 0.6477 283.7435 0.1958 299.2885 0.8907 336.7006 4.0045 412.4510 6.6059 423.3657 2.9920 517.7157 5.2148 607.0838 46.0941 635.4521 119.2424 661.3393 50.4610 679.7352 45.9754 801.4055 64.1998 826.1651 170.6258 866.9526 27.7355 997.2399 31.3533 1022.8224 50.4874 1032.1768 14.8595 1239.5314 458.5670 1284.0055 73.5944 1418.0939 16.8589 1513.5219 0.6090 1857.1224 261.0773 2256.1830 9.3000 3089.4249 8.7829 3146.4854 3.0451 3493.3766 60.2528 > 1.38561 GHz 0.52296 GHz 0.49959 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$