NIST 07091400573D 1 1.00000 -4408.24408 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 30 0 0 0 0 0 0 0 0999 V2000 1.9625 0.5277 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 1.7572 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 -0.2277 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 0.1642 0.3732 Fe 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 0.0637 0.6222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 1.7728 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 0.5552 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 0.1415 -2.9253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 -1.7358 -1.8547 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 -0.3222 2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 0.5579 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -0.0631 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -1.3389 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -1.4947 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 2.0846 2.7968 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 0.5515 0.3930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -2.5328 -0.3149 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 2.5248 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 2.5543 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7751 -0.1162 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 -2.3508 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 0 4 1 1 0 1 5 1 0 2 4 1 0 6 2 1 0 2 18 1 0 3 4 1 0 7 3 1 0 3 9 1 0 4 6 1 0 4 7 1 0 10 4 1 0 11 4 1 0 4 12 1 0 13 4 1 0 4 14 1 0 6 7 1 0 6 19 1 0 7 8 1 0 11 10 1 0 14 10 1 0 10 20 1 0 12 11 1 0 11 15 1 0 12 13 1 0 12 16 1 0 13 14 1 0 13 17 1 0 14 21 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. > 2014-07-09 > 33306-55-7 > B3LYP/6-31G* > 2.0665 debye > -4408.24408407 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.5014 0.2460 63.1927 0.0315 66.7154 0.6803 100.3652 0.0128 110.7039 0.1144 111.1089 0.0833 133.2741 0.4345 161.0471 0.0884 163.0769 0.0281 185.4096 0.3508 190.8066 0.0159 296.3613 0.2839 306.6048 1.2078 367.7719 0.0850 370.8539 3.3688 376.0291 0.1582 407.4413 13.1808 411.5022 8.3524 418.8947 9.7293 425.5023 12.4717 436.5187 0.6490 437.9313 0.5849 494.9636 50.9761 546.2170 13.6656 562.5589 39.2099 588.0741 12.7087 588.2221 13.1189 605.5377 14.5890 607.7884 5.0366 609.4024 0.0596 623.4362 27.3004 835.2374 8.6245 839.0616 25.3583 884.3262 4.6557 885.7362 0.5819 896.1553 26.4251 907.7349 67.4360 972.5375 5.0565 980.5515 19.0419 1077.4729 0.0247 1083.0128 1.7510 1167.7037 8.7862 1169.7343 20.7373 1272.1296 27.3123 1272.7458 6.3366 1357.1005 34.0033 1371.7860 11.3350 1384.7291 31.9737 1393.5240 10.7524 1429.3877 40.1069 1434.7919 3.0953 1445.4556 57.1519 1445.7961 28.2646 3266.9171 0.3024 3267.0733 0.3268 3277.8543 0.5033 3278.0182 0.6783 > 0.33987 GHz 0.26380 GHz 0.20749 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$