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(T)/daug-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 QCISD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-114.344435
Energy at 298.15K 
HF Energy-113.913326
Nuclear repulsion energy31.176461
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(T)/daug-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 2925 2925        
2 A1 1761 1761        
3 A1 1527 1527        
4 B1 1182 1182        
5 B2 2994 2994        
6 B2 1260 1260        

Unscaled Zero Point Vibrational Energy (zpe) 5824.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5824.3 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 QCISD(T)/daug-cc-pVTZ
ABC
9.48788 1.28512 1.13181

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.679
C2 0.000 0.000 -0.533
H3 0.000 0.939 -1.114
H4 0.000 -0.939 -1.114

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21202.02332.0233
C21.21201.10371.1037
H32.02331.10371.8777
H42.02331.10371.8777

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.719 O1 C2 H4 121.719
H3 C2 H4 116.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability