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/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-114.182516
Energy at 298.15K 
HF Energy-113.863980
Nuclear repulsion energy31.054404
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/6-31G*
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 2975 2833 49.26      
2 A1 1819 1732 74.96      
3 A1 1574 1499 6.69      
4 B1 1201 1144 2.22      
5 B2 3038 2894 139.78      
6 B2 1292 1230 11.38      

Unscaled Zero Point Vibrational Energy (zpe) 5949.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5665.6 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 QCISD/6-31G*
ABC
9.51938 1.27201 1.12207

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.682
C2 0.000 0.000 -0.535
H3 0.000 0.937 -1.124
H4 0.000 -0.937 -1.124

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21682.03472.0347
C21.21681.10711.1071
H32.03471.10711.8746
H42.03471.10711.8746

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.151 O1 C2 H4 122.151
H3 C2 H4 115.699
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability