PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

osmium pentacarbonyl   7546 Osmium pentacarbonyl

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  7536 Os(II)(NH3)6 (Geo)H18N6Os
  7537 Osmium(II) tris(ethylenediamine) (Geo)C6H24N6Os
  7538 Osmium(II) tris(ethylenediamine)C6H24N6Os
  7539 [Os(NH3)5H2O]++ (Geo)H17N5OOs
  7540 [Os(NH3)5H2O]++H17N5OOs
  7541 OsN5O(2+) (BEFDAS) (Geo)C6H20N5OOs
  7542 Methyl osmium(III) dihydroxide (Geo)CH5O2Os
  7543 Os(CO)4(C2H4)C6H4O4Os
  7544 Os(CO)4(C2H4) (Geo)C6H4O4Os
  7545 Osmium pentacarbonyl (Geo)C5O5Os
  7546 Osmium pentacarbonyl C5O5Os
  7547 Os(III)(H2O)6 d5 (Geo)H12O6Os
  7548 Os(II)(H2O)6H12O6Os
  7549 Os(II)(H2O)6 (Geo)H12O6Os
  7550 Osmium di-acetylacetonate dihydrate (Geo)C10H18O6Os
  7551 Osmium di-acetylacetonate dihydrateC10H18O6Os
  7552 OsO4N2 (BABWAC) (Geo)C4H8N2O6Os
  7553 Osmium(IV) oxide difluorideOF2Os
  7554 Osmium(IV) oxide difluoride (Geo)OF2Os
  7555 Osmium(III) trifluoride (Geo)F3Os
  7556 Os(III)F6 d5 (Geo)F6Os


ΔHf: -157.5 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
I.P.: 6.3 eV,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 SHIFT=80 PULAY PM7
Osmium pentacarbonyl
 I=6.334 IR=PW91D H=-157.5 HR=PW91D
 Os     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.89780807 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.89823396 +1  179.9627114 +1    0.0000000 +0     1     2     0
  C     1.81733721 +1   89.9653565 +1   -1.3449797 +1     1     2     3
  C     1.81733112 +1   89.9905906 +1  119.8336292 +1     1     2     4
  C     1.81712460 +1   89.9927983 +1  119.8751443 +1     1     2     5
  O     1.15629196 +1  179.9961040 +1  117.1902736 +1     2     1     5
  O     1.15625432 +1  179.9886650 +1 -122.7326826 +1     3     1     5
  O     1.17440597 +1  133.6516811 +1  179.9737189 +1     4     2     1
  O     1.17427769 +1  133.6624932 +1 -179.9760447 +1     5     2     1
  O     1.17443610 +1  133.6648045 +1  179.9132077 +1     6     2     1