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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-112.756175
Energy at 298.15K-112.756006
HF Energy-112.560787
Nuclear repulsion energy24.822159
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 MP4/3-21G
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' 3176 3080        
2 A' 1264 1226        
3 A' 1107 1074        

Unscaled Zero Point Vibrational Energy (zpe) 2773.6 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2689.8 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 MP4/3-21G
ABC
22.89086 1.27014 1.20337

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.830 0.000
O2 0.060 -0.504 0.000
H3 -0.847 -0.947 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.33431.9949
O21.33431.0093
H31.99491.0093

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