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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3/6-311+G(3df,2pd)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-311+G(3df,2pd)
 hartrees
Energy at 0K-114.313667
Energy at 298.15K-114.315116
HF Energy-113.912460
Nuclear repulsion energy31.516429
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 MP3/6-311+G(3df,2pd)
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 2981 2981 51.71      
2 A1 1872 1872 89.88      
3 A1 1565 1565 10.13      
4 B1 1218 1218 6.75      
5 B2 3059 3059 82.02      
6 B2 1294 1294 13.87      

Unscaled Zero Point Vibrational Energy (zpe) 5994.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5994.0 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 MP3/6-311+G(3df,2pd)
ABC
9.56624 1.31679 1.15746

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2pd)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.670
C2 0.000 0.000 -0.526
H3 0.000 0.935 -1.104
H4 0.000 -0.935 -1.104

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19612.00572.0057
C21.19611.09951.0995
H32.00571.09951.8700
H42.00571.09951.8700

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.741 O1 C2 H4 121.741
H3 C2 H4 116.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability