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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: QCISD(TQ)/cc-pVDZ

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(TQ)/cc-pVDZ
 hartrees
Energy at 0K-113.511144
Energy at 298.15K-113.510990
HF Energy-113.207645
Nuclear repulsion energy25.634753
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(TQ)/cc-pVDZ
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' 3441 3441        
2 A' 1393 1393        
3 A' 1160 1160        

Unscaled Zero Point Vibrational Energy (zpe) 2997.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2997.0 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(TQ)/cc-pVDZ
ABC
22.03627 1.36967 1.28952

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.799 0.000
O2 0.061 -0.493 0.000
H3 -0.858 -0.850 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.29191.8879
O21.29190.9865
H31.88790.9865

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