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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-112.736430
Energy at 298.15K-112.736273
HF Energy-112.561864
Nuclear repulsion energy25.121044
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 CID/3-21G*
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' 3337 3106 6.66      
2 A' 1335 1242 38.85      
3 A' 1171 1090 188.65      

Unscaled Zero Point Vibrational Energy (zpe) 2921.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2718.5 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 CID/3-21G*
ABC
23.72342 1.30011 1.23256

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.059 0.820 0.000
O2 0.059 -0.497 0.000
H3 -0.833 -0.946 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.31761.9792
O21.31760.9987
H31.97920.9987

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