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: CISD/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/CEP-31G*
 hartrees
Energy at 0K-22.604062
Energy at 298.15K-22.605507
HF Energy-22.320929
Nuclear repulsion energy17.593387
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 CISD/CEP-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 3038 2801 76.67      
2 A1 1851 1706 101.25      
3 A1 1566 1443 6.72      
4 B1 1210 1116 6.20      
5 B2 3120 2876 147.16      
6 B2 1283 1182 13.18      

Unscaled Zero Point Vibrational Energy (zpe) 6033.6 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 5561.8 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 CISD/CEP-31G*
ABC
9.34128 1.26434 1.11361

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.684
C2 0.000 0.000 -0.538
H3 0.000 0.946 -1.121
H4 0.000 -0.946 -1.121

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22252.03832.0383
C21.22251.11131.1113
H32.03831.11131.8924
H42.03831.11131.8924

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.635 O1 C2 H4 121.635
H3 C2 H4 116.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability