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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: MP4=FULL/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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-113.657157
Energy at 298.15K-113.657001
HF Energy-113.244067
Nuclear repulsion energy25.888086
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=FULL/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' 3512 3404        
2 A' 1396 1354        
3 A' 1141 1106        

Unscaled Zero Point Vibrational Energy (zpe) 3024.3 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 2931.4 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=FULL/aug-cc-pVTZ
ABC
23.12762 1.39351 1.31432

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.792 0.000
O2 0.060 -0.486 0.000
H3 -0.840 -0.868 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.27791.8885
O21.27790.9777
H31.88850.9777

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