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: MP2/SDD

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/SDD
 hartrees
Energy at 0K-113.340829
Energy at 298.15K-113.340655
HF Energy-113.164973
Nuclear repulsion energy24.693156
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/SDD
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' 3469 3349 30.80 170.50 0.31 0.47
2 A' 1228 1185 70.12 15.37 0.52 0.69
3 A' 1096 1058 210.68 5.93 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2896.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2795.9 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/SDD
ABC
24.75286 1.24228 1.18291

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.058 0.840 0.000
O2 0.058 -0.507 0.000
H3 -0.816 -0.980 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.34672.0190
O21.34670.9940
H32.01900.9940

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