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/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-114.355196
Energy at 298.15K 
HF Energy-113.921645
Nuclear repulsion energy31.389229
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/aug-cc-pVQZ
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 2958 2958 61.82      
2 A1 1813 1813 89.55      
3 A1 1549 1549 12.63      
4 B1 1208 1208 5.97      
5 B2 3029 3029 89.84      
6 B2 1282 1282 11.78      

Unscaled Zero Point Vibrational Energy (zpe) 5919.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5919.3 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/aug-cc-pVQZ
ABC
9.54578 1.30464 1.14777

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVQZ

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 -0.529
H3 0.000 0.936 -1.107
H4 0.000 -0.936 -1.107

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20232.01182.0118
C21.20231.10041.1004
H32.01181.10041.8720
H42.01181.10041.8720

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.721 O1 C2 H4 121.721
H3 C2 H4 116.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability