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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-113.482005
Energy at 298.15K-113.481852
HF Energy-113.207926
Nuclear repulsion energy25.724860
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 MP2/cc-pVDZ
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' 3542 3374 47.91 167.75 0.30 0.46
2 A' 1425 1357 76.27 5.96 0.52 0.68
3 A' 1156 1101 103.48 9.21 0.55 0.71

Unscaled Zero Point Vibrational Energy (zpe) 3061.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2916.0 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 MP2/cc-pVDZ
ABC
21.97682 1.38084 1.29921

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.796 0.000
O2 0.061 -0.492 0.000
H3 -0.859 -0.839 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.28751.8761
O21.28750.9837
H31.87610.9837

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