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: CCSD/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 CCSD/STO-3G
 hartrees
Energy at 0K-112.502219
Energy at 298.15K-112.503610
HF Energy-112.348252
Nuclear repulsion energy29.971578
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 CCSD/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 3197 3197 3.40      
2 A1 1768 1768 3.24      
3 A1 1579 1579 0.13      
4 B1 1066 1066 4.45      
5 B2 3318 3318 33.45      
6 B2 1266 1266 18.60      

Unscaled Zero Point Vibrational Energy (zpe) 6097.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6097.4 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 CCSD/STO-3G
ABC
9.32584 1.17269 1.04170

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 -1.167
H4 0.000 -0.947 -1.167

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26852.10252.1025
C21.26851.12571.1257
H32.10251.12571.8940
H42.10251.12571.8940

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.730 O1 C2 H4 122.730
H3 C2 H4 114.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability