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: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-113.446011
Energy at 298.15K 
HF Energy-113.219522
Nuclear repulsion energy30.656071
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 CCD/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 2960 2831 24.61      
2 A1 1726 1651 19.94      
3 A1 1577 1508 8.45      
4 B1 1197 1145 6.53      
5 B2 3021 2889 133.49      
6 B2 1299 1243 12.51      

Unscaled Zero Point Vibrational Energy (zpe) 5889.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5633.0 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 CCD/3-21G*
ABC
9.72697 1.22763 1.09006

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.694
C2 0.000 0.000 -0.546
H3 0.000 0.927 -1.140
H4 0.000 -0.927 -1.140

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.23982.05572.0557
C21.23981.10171.1017
H32.05571.10171.8545
H42.05571.10171.8545

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.686 O1 C2 H4 122.686
H3 C2 H4 114.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability