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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/CEP-31G*
 hartrees
Energy at 0K-22.634234
Energy at 298.15K-22.635669
HF Energy-22.319209
Nuclear repulsion energy17.437771
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 CCSD(T)/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2948 2781        
2 A1 1757 1657        
3 A1 1524 1438        
4 B1 1157 1091        
5 B2 3029 2857        
6 B2 1248 1177        

Unscaled Zero Point Vibrational Energy (zpe) 5832.0 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5500.2 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 CCSD(T)/CEP-31G*
ABC
9.21105 1.24032 1.09312

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.691
C2 0.000 0.000 -0.544
H3 0.000 0.953 -1.130
H4 0.000 -0.953 -1.130

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.23492.05502.0550
C21.23491.11861.1186
H32.05501.11861.9058
H42.05501.11861.9058

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.583 O1 C2 H4 121.583
H3 C2 H4 116.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability