NIST 06211403003D 1 1.00000 -1815.50893 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 7.2661 3.8433 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2014 2.9563 -0.9621 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8034 2.9106 -2.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 1.8229 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 0.6069 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 1.9681 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5548 0.4168 -0.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9939 -0.4650 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 3.4745 -1.3653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 0.9015 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6191 -0.3025 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 -1.6435 0.2589 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 -1.4048 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9995 1.0135 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 5 7 1 0 6 9 1 0 11 12 1 0 4 5 1 0 5 8 2 0 8 11 1 0 11 10 2 0 10 6 1 0 4 6 2 0 8 13 1 0 10 14 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. > 2014-06-21 > 18708-70-8 > B3LYP/6-31G* > 3.3427 debye > -1815.50893207 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.0313 0.0468 63.7504 0.8492 131.3704 0.5944 157.9163 1.5776 190.7508 0.6980 191.3610 0.0246 204.0618 0.0502 220.0953 0.0273 297.4758 0.0190 379.0164 0.0374 436.5973 5.1272 457.2667 1.8071 490.9649 1.9584 520.3104 0.0374 553.0059 33.5044 596.3903 4.4998 723.3661 1.0463 757.0454 5.8094 807.2754 1.8745 824.7762 76.1079 867.6655 33.1792 875.5436 97.8018 881.7267 0.2337 1081.1801 4.8922 1152.0233 21.0248 1198.9786 0.0089 1232.5959 10.9702 1329.3926 0.1006 1418.7122 49.3773 1423.6075 157.1467 1462.2406 25.8478 1609.1702 78.3584 1616.7418 110.4348 1671.4897 255.6422 3248.3208 2.4152 3249.4134 2.3281 > 0.79215 GHz 0.49910 GHz 0.32031 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$