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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD/aug-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 CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-114.325464
Energy at 298.15K 
HF Energy-113.913994
Nuclear repulsion energy31.340379
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/aug-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 2962 2831 58.01      
2 A1 1816 1736 85.66      
3 A1 1548 1480 11.68      
4 B1 1206 1152 6.57      
5 B2 3031 2897 86.05      
6 B2 1279 1222 12.03      

Unscaled Zero Point Vibrational Energy (zpe) 5921.0 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 5659.3 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 CCSD/aug-cc-pVTZ
ABC
9.54071 1.29990 1.14403

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.675
C2 0.000 0.000 -0.530
H3 0.000 0.936 -1.109
H4 0.000 -0.936 -1.109

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20462.01442.0144
C21.20461.10081.1008
H32.01441.10081.8725
H42.01441.10081.8725

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.732 O1 C2 H4 121.732
H3 C2 H4 116.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability