return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-114.245210
Energy at 298.15K-114.246649
HF Energy-113.883133
Nuclear repulsion energy30.895577
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 CCSD(T)/aug-cc-pVDZ
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 2932 2822        
2 A1 1737 1672        
3 A1 1515 1458        
4 B1 1167 1123        
5 B2 3010 2897        
6 B2 1245 1198        

Unscaled Zero Point Vibrational Energy (zpe) 5802.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5585.1 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 CCSD(T)/aug-cc-pVDZ
ABC
9.28672 1.26293 1.11174

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.684
C2 0.000 0.000 -0.538
H3 0.000 0.949 -1.124
H4 0.000 -0.949 -1.124

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22252.04222.0422
C21.22251.11531.1153
H32.04221.11531.8980
H42.04221.11531.8980

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.689 O1 C2 H4 121.689
H3 C2 H4 116.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability