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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at G4
 hartrees
Energy at 0K-113.746728
Energy at 298.15K-113.742919
HF Energy-113.793610
Nuclear repulsion energy25.896976
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 B3LYP/6-31G(2df,p)
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' 3264 3150 52.38 508.41 0.32 0.49
2 A' 1397 1348 29.33 11.59 0.65 0.79
3 A' 1126 1087 80.43 46.76 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 2893.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2792.3 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 B3LYP/6-31G(2df,p)
ABC
23.33329 1.39680 1.31791

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.791 0.000
O2 0.060 -0.482 0.000
H3 -0.838 -0.893 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.27331.9090
O21.27330.9877
H31.90900.9877

picture of Hydroxymethylidyne state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H3 114.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.148      
2 O -0.167      
3 H 0.315      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.528 -2.161 0.000 2.647
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 14.351
(<r2>)1/2 3.788