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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: MP4/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-113.627751
Energy at 298.15K-113.627593
HF Energy-113.243601
Nuclear repulsion energy25.738902
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3496 3402        
2 A' 1368 1331        
3 A' 1132 1102        

Unscaled Zero Point Vibrational Energy (zpe) 2997.9 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 2917.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4/aug-cc-pVTZ
ABC
22.72648 1.37738 1.29867

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.797 0.000
O2 0.060 -0.490 0.000
H3 -0.846 -0.862 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.28661.8909
O21.28660.9803
H31.89090.9803

picture of Hydroxymethylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability