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: QCISD/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 QCISD/STO-3G
 hartrees
Energy at 0K-112.503184
Energy at 298.15K-112.504575
HF Energy-112.348078
Nuclear repulsion energy29.956623
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 QCISD/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 3182 3182 3.90      
2 A1 1771 1771 4.39      
3 A1 1576 1576 0.32      
4 B1 1069 1069 3.78      
5 B2 3300 3300 38.63      
6 B2 1263 1263 18.35      

Unscaled Zero Point Vibrational Energy (zpe) 6080.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6080.1 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 QCISD/STO-3G
ABC
9.32704 1.17127 1.04059

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.711
C2 0.000 0.000 -0.558
H3 0.000 0.947 -1.169
H4 0.000 -0.947 -1.169

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26872.10492.1049
C21.26871.12711.1271
H32.10491.12711.8939
H42.10491.12711.8939

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.840 O1 C2 H4 122.840
H3 C2 H4 114.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability