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/STO-3G

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/STO-3G
 hartrees
Energy at 0K-112.500934
Energy at 298.15K-112.502327
HF Energy-112.348451
Nuclear repulsion energy29.989792
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/STO-3G
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 3211 3211 5.15      
2 A1 1765 1765 1.09      
3 A1 1592 1592 0.92      
4 B1 1071 1071 4.88      
5 B2 3335 3335 30.98      
6 B2 1270 1270 19.04      

Unscaled Zero Point Vibrational Energy (zpe) 6122.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6122.4 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/STO-3G
ABC
9.32036 1.17453 1.04308

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.710
C2 0.000 0.000 -0.558
H3 0.000 0.947 -1.164
H4 0.000 -0.947 -1.164

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26822.09952.0995
C21.26821.12431.1243
H32.09951.12431.8945
H42.09951.12431.8945

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.586 O1 C2 H4 122.586
H3 C2 H4 114.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability