PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
chromium hexacarbonyl
3175 Chromium hexacarbonyl
(Previous)
(Back)
(Next)
ΔHf: -217.1 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.
RELSCF=100 SHIFT=80 SYMMETRY PULAY PM7
Chromium hexacarbonyl
H=-217.1 HR=NIST
Cr 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.00324135 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.00324135 +0 90.0000000 +0 0.0000000 +0 1 2 0
C 2.00324135 +0 90.0000000 +0 180.0000000 +0 1 2 3
C 2.00324135 +0 180.0000000 +0 0.0000000 +0 1 2 3
C 2.00324135 +0 90.0000000 +0 90.0000000 +0 1 2 3
C 2.00324135 +0 90.0000000 +0 -90.0000000 +0 1 2 3
O 1.15719104 +1 180.0000000 +1 0.0000000 +1 2 1 3
O 1.15719104 +1 180.0000000 +1 0.0000000 +1 4 1 2
O 1.15719104 +1 180.0000000 +1 0.0000000 +1 5 1 3
O 1.15719104 +1 180.0000000 +1 0.0000000 +1 6 1 3
O 1.15719104 +1 180.0000000 +1 0.0000000 +1 7 1 3
O 1.15719104 +1 180.0000000 +1 0.0000000 +1 3 1 2