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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4/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 MP4/CEP-31G*
 hartrees
Energy at 0K-22.635110
Energy at 298.15K-22.636544
HF Energy-22.318791
Nuclear repulsion energy17.406243
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 MP4/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 2943 2778        
2 A1 1735 1638        
3 A1 1518 1433        
4 B1 1160 1095        
5 B2 3021 2851        
6 B2 1242 1173        

Unscaled Zero Point Vibrational Energy (zpe) 5809.8 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 5483.3 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 MP4/CEP-31G*
ABC
9.21837 1.23446 1.08867

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.692
C2 0.000 0.000 -0.545
H3 0.000 0.952 -1.133
H4 0.000 -0.952 -1.133

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.23772.05912.0591
C21.23771.11931.1193
H32.05911.11931.9050
H42.05911.11931.9050

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.681 O1 C2 H4 121.681
H3 C2 H4 116.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability