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 H2CO (Formaldehyde)

using model chemistry: MP3/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 MP3/CEP-31G
 hartrees
Energy at 0K-22.457093
Energy at 298.15K-22.458526
HF Energy-22.260544
Nuclear repulsion energy17.207453
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 MP3/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 3007 3007 60.15      
2 A1 1679 1679 29.74      
3 A1 1525 1525 10.62      
4 B1 1144 1144 16.21      
5 B2 3108 3108 143.34      
6 B2 1248 1248 11.17      

Unscaled Zero Point Vibrational Energy (zpe) 5855.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5855.2 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 MP3/CEP-31G
ABC
9.22936 1.19597 1.05877

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.703
C2 0.000 0.000 -0.559
H3 0.000 0.952 -1.136
H4 0.000 -0.952 -1.136

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26232.07132.0713
C21.26231.11331.1133
H32.07131.11331.9039
H42.07131.11331.9039

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.231 O1 C2 H4 121.231
H3 C2 H4 117.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability