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/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-114.313468
Energy at 298.15K 
HF Energy-113.912223
Nuclear repulsion energy31.426361
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/cc-pVTZ
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 2965 2769 52.92      
2 A1 1853 1730 77.62      
3 A1 1567 1463 8.57      
4 B1 1221 1140 4.48      
5 B2 3038 2836 103.61      
6 B2 1296 1210 14.26      

Unscaled Zero Point Vibrational Energy (zpe) 5969.1 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5573.3 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/cc-pVTZ
ABC
9.57519 1.30746 1.15038

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.673
C2 0.000 0.000 -0.527
H3 0.000 0.935 -1.109
H4 0.000 -0.935 -1.109

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20012.01182.0118
C21.20011.10071.1007
H32.01181.10071.8692
H42.01181.10071.8692

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.889 O1 C2 H4 121.889
H3 C2 H4 116.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability