PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1,3,5-trimethylbenzene tungsten tricarbonyl
7355 1,3,5-Trimethylbenzene tungsten tricarbonyl
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ΔHf: -87.5 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
SHIFT=20 PULAY PM7
1,3,5-Trimethylbenzene tungsten tricarbonyl
H=-87.5 HR=NIST
XX 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
W 1.91815206 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.09280806 +1 135.5092342 +1 0.0000000 +0 2 1 0
C 2.06283223 +1 83.1488649 +1 -127.0515942 +1 2 3 1
C 2.05870909 +1 84.6354813 +1 -110.4591149 +1 2 3 4
O 1.15031933 +1 177.0641959 +1 -131.1282687 +1 3 2 4
O 1.15004411 +1 179.3124346 +1 131.6675728 +1 4 2 3
O 1.15025567 +1 179.2465878 +1 -131.8886936 +1 5 2 3
C 1.52394611 +1 100.5071414 +1 -57.5570042 +1 1 2 3
C 1.51441118 +1 55.7483852 +1 68.3233510 +1 9 1 2
C 1.51387465 +1 108.5202578 +1 38.4840180 +1 10 9 1
C 1.35938488 +1 115.0470731 +1 -48.6824874 +1 11 10 9
C 1.50884504 +1 114.3583527 +1 -1.6516838 +1 12 11 10
C 1.35983717 +1 115.0745494 +1 48.7630211 +1 9 10 11
C 1.49857880 +1 116.5740694 +1 -177.2547345 +1 10 9 14
C 1.47866160 +1 125.4114284 +1 177.9602733 +1 12 11 10
C 1.47869598 +1 125.4194329 +1 -177.9804435 +1 14 9 10
H 1.07257068 +1 119.2796792 +1 -129.6147065 +1 9 10 11
H 1.07213437 +1 119.2622759 +1 129.6609128 +1 11 10 9
H 1.08322782 +1 116.6151347 +1 -174.0953928 +1 13 12 11
H 1.09687884 +1 111.9945388 +1 178.6824295 +1 15 10 9
H 1.09669869 +1 112.1490267 +1 57.1780882 +1 15 10 9
H 1.09892487 +1 111.1777900 +1 -62.1506773 +1 15 10 9
H 1.09841348 +1 112.3812681 +1 143.2925582 +1 16 12 11
H 1.09871225 +1 112.7966166 +1 21.5744272 +1 16 12 11
H 1.10349286 +1 110.3363597 +1 -97.7989231 +1 16 12 11
H 1.10344961 +1 110.3479795 +1 94.8597811 +1 17 14 9
H 1.09882522 +1 112.7220273 +1 -24.4790471 +1 17 14 9
H 1.09831808 +1 112.4577504 +1 -146.1954269 +1 17 14 9