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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-113.492075
Energy at 298.15K-113.491923
HF Energy-113.204318
Nuclear repulsion energy25.733402
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 CCD/6-31+G**
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' 3642 3432 44.47      
2 A' 1420 1338 139.52      
3 A' 1173 1105 111.39      

Unscaled Zero Point Vibrational Energy (zpe) 3117.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2937.3 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 CCD/6-31+G**
ABC
23.23687 1.37272 1.29615

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.798 0.000
O2 0.060 -0.489 0.000
H3 -0.838 -0.874 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.28771.8982
O21.28770.9766
H31.89820.9766

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