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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=FULL/CEP-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 CCSD(T)=FULL/CEP-31G
 hartrees
Energy at 0K-22.473241
Energy at 298.15K-22.474665
HF Energy-22.258406
Nuclear repulsion energy17.055626
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)=FULL/CEP-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 2937 2937        
2 A1 1610 1610        
3 A1 1464 1464        
4 B1 1113 1113        
5 B2 3031 3031        
6 B2 1218 1218        

Unscaled Zero Point Vibrational Energy (zpe) 5686.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5686.4 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)=FULL/CEP-31G
ABC
9.14176 1.17221 1.03898

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.710
C2 0.000 0.000 -0.565
H3 0.000 0.956 -1.146
H4 0.000 -0.956 -1.146

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.27552.08862.0886
C21.27551.11921.1192
H32.08861.11921.9130
H42.08861.11921.9130

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.284 O1 C2 H4 121.284
H3 C2 H4 117.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability