return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: QCISD(TQ)=FULL/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 QCISD(TQ)=FULL/6-31+G**
 hartrees
Energy at 0K-113.511978
Energy at 298.15K-113.511822
HF Energy-113.203949
Nuclear repulsion energy25.653879
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)=FULL/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' 3501 3501        
2 A' 1390 1390        
3 A' 1145 1145        

Unscaled Zero Point Vibrational Energy (zpe) 3018.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3018.2 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)=FULL/6-31+G**
ABC
23.11897 1.36486 1.28878

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.801 0.000
O2 0.060 -0.490 0.000
H3 -0.840 -0.882 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.29081.9083
O21.29080.9818
H31.90830.9818

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