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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-113.540966
Energy at 298.15K-113.540814
HF Energy-113.228291
Nuclear repulsion energy25.833899
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 QCISD/6-311G**
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' 3560 3397 23.96      
2 A' 1407 1342 71.75      
3 A' 1169 1115 103.19      

Unscaled Zero Point Vibrational Energy (zpe) 3067.8 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 2927.0 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 QCISD/6-311G**
ABC
22.73136 1.38796 1.30809

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.794 0.000
O2 0.060 -0.489 0.000
H3 -0.846 -0.850 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.28271.8771
O21.28270.9753
H31.87710.9753

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