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/SDD

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/SDD
 hartrees
Energy at 0K-114.041793
Energy at 298.15K-114.043231
HF Energy-113.828328
Nuclear repulsion energy30.462438
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/SDD
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 3009 3009 50.33      
2 A1 1701 1701 38.01      
3 A1 1543 1543 12.21      
4 B1 1176 1176 13.64      
5 B2 3102 3102 106.21      
6 B2 1257 1257 9.62      

Unscaled Zero Point Vibrational Energy (zpe) 5893.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5893.7 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 MP3/SDD
ABC
9.40621 1.21729 1.07780

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.697
C2 0.000 0.000 -0.553
H3 0.000 0.943 -1.131
H4 0.000 -0.943 -1.131

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.24982.05672.0567
C21.24981.10601.1060
H32.05671.10601.8859
H42.05671.10601.8859

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.510 O1 C2 H4 121.510
H3 C2 H4 116.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability