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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-113.714457
Energy at 298.15K-113.714302
HF Energy-113.251403
Nuclear repulsion energy25.954606
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 CCSD(T)=FULL/aug-cc-pVQZ
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' 3491 3345        
2 A' 1403 1344        
3 A' 1142 1094        

Unscaled Zero Point Vibrational Energy (zpe) 3017.8 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 2891.0 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 CCSD(T)=FULL/aug-cc-pVQZ
ABC
23.23958 1.40102 1.32136

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.790 0.000
O2 0.060 -0.484 0.000
H3 -0.838 -0.868 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.27431.8851
O21.27430.9761
H31.88510.9761

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