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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/3-21G*
 hartrees
Energy at 0K-113.461284
Energy at 298.15K-113.462724
HF Energy-113.217602
Nuclear repulsion energy30.385716
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 MP4=FULL/3-21G*
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 2901 2901        
2 A1 1693 1693        
3 A1 1495 1495        
4 B1 1186 1186        
5 B2 2953 2953        
6 B2 1281 1281        

Unscaled Zero Point Vibrational Energy (zpe) 5754.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5754.3 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 MP4=FULL/3-21G*
ABC
9.71953 1.20198 1.06969

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.702
C2 0.000 0.000 -0.551
H3 0.000 0.928 -1.154
H4 0.000 -0.928 -1.154

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25262.07432.0743
C21.25261.10621.1062
H32.07431.10621.8552
H42.07431.10621.8552

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 123.016 O1 C2 H4 123.016
H3 C2 H4 113.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability