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(T)=FULL/CEP-121G

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)=FULL/CEP-121G
 hartrees
Energy at 0K-22.500876
Energy at 298.15K-22.502308
HF Energy-22.263053
Nuclear repulsion energy17.154371
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)=FULL/CEP-121G
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 2872 2872        
2 A1 1621 1621        
3 A1 1475 1475        
4 B1 1135 1135        
5 B2 2970 2970        
6 B2 1231 1231        

Unscaled Zero Point Vibrational Energy (zpe) 5651.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5651.7 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)=FULL/CEP-121G
ABC
9.27029 1.18524 1.05088

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.706
C2 0.000 0.000 -0.562
H3 0.000 0.950 -1.141
H4 0.000 -0.950 -1.141

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26812.07742.0774
C21.26811.11261.1126
H32.07741.11261.8997
H42.07741.11261.8997

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.382 O1 C2 H4 121.382
H3 C2 H4 117.235
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability