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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: MP2=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-113.625611
Energy at 298.15K-113.625458
HF Energy-113.244260
Nuclear repulsion energy25.998917
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 MP2=FULL/aug-cc-pVTZ
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' 3548 3376 47.85 222.95 0.27 0.42
2 A' 1432 1362 86.53 5.16 0.67 0.80
3 A' 1143 1087 114.85 11.16 0.37 0.54

Unscaled Zero Point Vibrational Energy (zpe) 3061.5 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 2912.7 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 MP2=FULL/aug-cc-pVTZ
ABC
23.14237 1.40750 1.32681

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.788 0.000
O2 0.060 -0.483 0.000
H3 -0.840 -0.864 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.27151.8810
O21.27150.9767
H31.88100.9767

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