return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-113.547907
Energy at 298.15K-113.547752
HF Energy-113.237920
Nuclear repulsion energy25.860970
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 CCSD/TZVP
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' 3518 3358 20.84      
2 A' 1410 1346 95.16      
3 A' 1149 1096 96.69      

Unscaled Zero Point Vibrational Energy (zpe) 3038.5 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2900.0 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 CCSD/TZVP
ABC
22.95226 1.39128 1.31176

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.793 0.000
O2 0.060 -0.487 0.000
H3 -0.843 -0.864 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.27951.8870
O21.27950.9786
H31.88700.9786

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