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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-113.527826
Energy at 298.15K-113.527671
HF Energy-113.216862
Nuclear repulsion energy25.565969
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 QCISD/aug-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' 3509 3400 25.47      
2 A' 1342 1300 74.22      
3 A' 1164 1128 115.40      

Unscaled Zero Point Vibrational Energy (zpe) 3007.9 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2913.8 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 QCISD/aug-cc-pVDZ
ABC
22.62071 1.35605 1.27935

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.803 0.000
O2 0.061 -0.494 0.000
H3 -0.848 -0.865 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.29721.8995
O21.29720.9813
H31.89950.9813

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