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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-112.736430
Energy at 298.15K-112.736274
HF Energy-112.561864
Nuclear repulsion energy25.121044
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 CID/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' 3337 3109 6.66      
2 A' 1335 1243 38.85      
3 A' 1171 1091 188.65      

Unscaled Zero Point Vibrational Energy (zpe) 2921.6 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2721.7 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 CID/3-21G
ABC
23.72342 1.30011 1.23256

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.059 0.820 0.000
O2 0.059 -0.497 0.000
H3 -0.833 -0.946 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.31761.9792
O21.31760.9987
H31.97920.9987

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