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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-113.466775
Energy at 298.15K-113.466621
HF Energy-113.197809
Nuclear repulsion energy25.690347
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 MP2/6-31G**
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' 3590 3362 30.20 171.96 0.30 0.46
2 A' 1422 1332 76.43 6.44 0.50 0.67
3 A' 1152 1079 114.41 11.05 0.55 0.71

Unscaled Zero Point Vibrational Energy (zpe) 3081.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2886.2 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 MP2/6-31G**
ABC
22.76252 1.37075 1.29289

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.799 0.000
O2 0.060 -0.491 0.000
H3 -0.846 -0.864 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.28981.8938
O21.28980.9799
H31.89380.9799

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