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: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-114.247380
Energy at 298.15K-114.248817
HF Energy-113.882459
Nuclear repulsion energy30.801514
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 MP4/6-31G*
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 2947 2879        
2 A1 1767 1726        
3 A1 1555 1519        
4 B1 1185 1158        
5 B2 3009 2939        
6 B2 1278 1249        

Unscaled Zero Point Vibrational Energy (zpe) 5870.8 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 5735.2 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 MP4/aug-cc-pVDZ
ABC
9.27843 1.25391 1.10463

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.687
C2 0.000 0.000 -0.540
H3 0.000 0.949 -1.127
H4 0.000 -0.949 -1.127

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22712.04762.0476
C21.22711.11631.1163
H32.04761.11631.8988
H42.04761.11631.8988

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.735 O1 C2 H4 121.735
H3 C2 H4 116.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability