return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD=FULL/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=FULL/CEP-31G*
 hartrees
Energy at 0K-22.625581
Energy at 298.15K-22.627020
HF Energy-22.319910
Nuclear repulsion energy17.493786
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=FULL/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 2976 2976 77.07      
2 A1 1796 1796 82.03      
3 A1 1537 1537 6.44      
4 B1 1175 1175 7.47      
5 B2 3058 3058 145.81      
6 B2 1260 1260 11.35      

Unscaled Zero Point Vibrational Energy (zpe) 5900.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5900.9 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=FULL/CEP-31G*
ABC
9.24385 1.24955 1.10075

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.688
C2 0.000 0.000 -0.542
H3 0.000 0.951 -1.127
H4 0.000 -0.951 -1.127

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.23012.04892.0489
C21.23011.11651.1165
H32.04891.11651.9024
H42.04891.11651.9024

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.575 O1 C2 H4 121.575
H3 C2 H4 116.850
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability