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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3/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 MP3/CEP-121G
 hartrees
Energy at 0K-22.480805
Energy at 298.15K-22.482246
HF Energy-22.265128
Nuclear repulsion energy17.323179
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-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 2945 2945 37.28      
2 A1 1695 1695 39.27      
3 A1 1541 1541 15.38      
4 B1 1166 1166 10.44      
5 B2 3049 3049 108.55      
6 B2 1262 1262 11.42      

Unscaled Zero Point Vibrational Energy (zpe) 5829.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5829.1 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-121G
ABC
9.36269 1.21210 1.07317

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.699
C2 0.000 0.000 -0.555
H3 0.000 0.945 -1.130
H4 0.000 -0.945 -1.130

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25342.05862.0586
C21.25341.10651.1065
H32.05861.10651.8903
H42.05861.10651.8903

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.331 O1 C2 H4 121.331
H3 C2 H4 117.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability