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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: QCISD(T)/aug-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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-113.537505
Energy at 298.15K-113.537346
HF Energy-113.216520
Nuclear repulsion energy25.496737
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(T)/aug-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' 3452 3375        
2 A' 1325 1296        
3 A' 1144 1119        

Unscaled Zero Point Vibrational Energy (zpe) 2960.5 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 2894.8 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(T)/aug-cc-pVDZ
ABC
22.46825 1.34899 1.27259

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.061 0.805 0.000
O2 0.061 -0.495 0.000
H3 -0.851 -0.867 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.30061.9047
O21.30060.9845
H31.90470.9845

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