NIST 07181508153D 1 1.00000 -3367.70103 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 40 0 0 0 0 0 0 0 0999 V2000 1.8830 -1.9432 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -1.1516 0.6823 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -2.9783 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -1.4465 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -2.1492 2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.0979 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 0.9980 -0.6494 Fe 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 2.8976 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 1.9370 -2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 2.5301 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 0.9820 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 1.3337 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -0.8129 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 0.6988 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 1.4092 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 1.3147 2.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -1.2262 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -1.4127 -2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 -1.3521 0.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 1.7545 -1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -1.6078 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -3.5358 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 -0.6449 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -1.9959 3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -3.7921 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 3.7590 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 1.9432 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 3.0367 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 0.1134 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.7997 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 1 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 4 2 1 0 0 0 0 4 23 1 0 0 0 0 5 2 1 0 0 0 0 5 4 1 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 7 1 0 0 0 0 8 26 1 0 0 0 0 9 7 1 0 0 0 0 9 8 1 0 0 0 0 9 27 1 0 0 0 0 10 7 1 0 0 0 0 10 8 1 0 0 0 0 10 28 1 0 0 0 0 11 9 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 10 1 0 0 0 0 12 30 1 0 0 0 0 13 2 1 0 0 0 0 13 18 2 0 0 0 0 14 7 1 0 0 0 0 14 16 2 0 0 0 0 15 20 3 0 0 0 0 17 19 3 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. > 2015-07-18 > 12154-95-9 > B3LYP/6-31G* > 4.0736 debye > -3367.70103216 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.2548 0.0853 36.7050 0.0064 64.9670 0.0610 67.2954 0.9047 99.7452 0.1806 102.2477 0.1104 107.8909 0.4730 134.9736 0.1686 139.5316 0.1626 142.1853 0.2909 167.1651 0.0338 228.9087 0.0249 243.8754 1.3892 268.7417 0.0425 338.4506 6.6654 340.9712 1.2303 348.0107 1.2757 350.0563 2.8606 387.7231 0.9028 403.0557 0.0604 423.8469 0.1750 441.4042 1.7523 460.5287 2.0201 504.7126 1.8917 527.9619 38.0405 542.0937 55.7882 563.8633 16.5300 567.7620 7.2239 581.0549 2.4126 593.1872 5.4464 600.9517 0.9701 602.0173 2.0523 608.7552 1.8102 617.1792 25.7308 627.9886 52.0552 708.4301 644.0165 836.5704 61.2754 846.2171 35.9202 847.0546 3.2890 848.5966 8.0253 850.8253 2.5869 851.7790 1.9946 854.8519 4.5475 858.9771 22.7998 873.3767 19.2355 877.7689 1.1442 928.8774 0.2092 930.4507 0.6258 941.8008 2.5371 943.1865 1.8386 1031.3642 5.4783 1031.6245 5.7484 1046.6489 8.9879 1050.8866 0.0848 1091.6851 0.5688 1093.1125 0.1461 1095.1323 2.3954 1096.0650 1.7961 1148.0040 0.6787 1149.3488 2.0407 1304.1528 0.0042 1306.7402 0.0148 1410.3993 1.7312 1411.6328 0.1296 1414.0258 0.5488 1414.2503 0.4660 1475.6807 4.2354 1476.8803 1.2209 1489.9967 4.8357 1491.6388 0.0323 1872.1953 1074.8272 1914.5572 4.1967 2064.2421 204.4646 2098.8870 1314.8636 3254.4495 0.5482 3255.1726 0.4127 3258.2132 0.2078 3259.8662 0.0503 3269.1746 3.3742 3270.9714 0.9027 3274.1172 0.2562 3274.2352 0.1295 3281.9185 0.2786 3283.1622 1.9497 > 0.52364 GHz 0.31233 GHz 0.27635 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$