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/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-114.210305
Energy at 298.15K 
HF Energy-113.875108
Nuclear repulsion energy31.061242
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2944 2824 57.43      
2 A1 1817 1743 86.98      
3 A1 1545 1482 4.99      
4 B1 1193 1145 1.87      
5 B2 3003 2881 162.92      
6 B2 1275 1223 16.90      

Unscaled Zero Point Vibrational Energy (zpe) 5888.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5649.0 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/cc-pVDZ
ABC
9.37866 1.27631 1.12342

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.681
C2 0.000 0.000 -0.531
H3 0.000 0.944 -1.131
H4 0.000 -0.944 -1.131

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21192.04292.0429
C21.21191.11861.1186
H32.04291.11861.8886
H42.04291.11861.8886

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.415 O1 C2 H4 122.415
H3 C2 H4 115.170
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability