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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: MP2=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-113.462347
Energy at 298.15K-113.462193
HF Energy-113.191030
Nuclear repulsion energy25.674407
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/6-31G*
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' 3443 3244 27.75 195.54 0.31 0.48
2 A' 1426 1344 69.91 6.00 0.57 0.72
3 A' 1167 1100 116.62 13.07 0.54 0.70

Unscaled Zero Point Vibrational Energy (zpe) 3017.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2843.4 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 MP2=FULL/6-31G*
ABC
22.52205 1.37287 1.29399

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.798 0.000
O2 0.061 -0.489 0.000
H3 -0.851 -0.873 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.28761.9038
O21.28760.9891
H31.90380.9891

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