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/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-114.317566
Energy at 298.15K 
HF Energy-113.917632
Nuclear repulsion energy31.436775
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/Def2TZVPP
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 2970 2970 52.43      
2 A1 1848 1848 82.07      
3 A1 1567 1567 9.06      
4 B1 1219 1219 4.75      
5 B2 3044 3044 97.34      
6 B2 1294 1294 13.51      

Unscaled Zero Point Vibrational Energy (zpe) 5971.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5971.6 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/Def2TZVPP
ABC
9.56429 1.30884 1.15129

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.672
C2 0.000 0.000 -0.527
H3 0.000 0.935 -1.107
H4 0.000 -0.935 -1.107

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19982.01022.0102
C21.19981.10021.1002
H32.01021.10021.8702
H42.01021.10021.8702

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.792 O1 C2 H4 121.792
H3 C2 H4 116.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability