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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-113.549562
Energy at 298.15K-113.549406
HF Energy-113.227994
Nuclear repulsion energy25.761099
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 MP4/6-311G**
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' 3557 3450        
2 A' 1392 1350        
3 A' 1147 1112        

Unscaled Zero Point Vibrational Energy (zpe) 3048.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 2955.8 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 MP4/6-311G**
ABC
22.39438 1.38102 1.30080

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.796 0.000
O2 0.061 -0.491 0.000
H3 -0.851 -0.843 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.28711.8750
O21.28710.9772
H31.87500.9772

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