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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-113.636232
Energy at 298.15K-113.632429
HF Energy-113.189768
Nuclear repulsion energy26.109269
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 CBS-Q
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' 3880 3880 55.91 118.59 0.32 0.48
2 A' 1493 1493 185.74 2.85 0.36 0.53
3 A' 1294 1294 108.61 6.35 0.62 0.77

Unscaled Zero Point Vibrational Energy (zpe) 3333.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3333.1 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 CBS-Q
ABC
22.89407 1.38104 1.30248

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.058 0.789 0.000
O2 0.058 -0.483 0.000
H3 -0.814 -0.869 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.27161.8728
O21.27160.9539
H31.87280.9539

picture of Hydroxymethylidyne state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H3 113.848
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability