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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CCD/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 CCD/3-21G
 hartrees
Energy at 0K-112.746182
Energy at 298.15K-112.746023
HF Energy-112.561581
Nuclear repulsion energy25.049008
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 CCD/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' 3264 3173 4.26      
2 A' 1322 1285 30.82      
3 A' 1158 1126 185.31      

Unscaled Zero Point Vibrational Energy (zpe) 2872.0 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 2792.4 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 CCD/3-21G
ABC
23.38168 1.29411 1.22624

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.822 0.000
O2 0.060 -0.499 0.000
H3 -0.838 -0.946 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.32101.9831
O21.32101.0034
H31.98311.0034

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