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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-114.246142
Energy at 298.15K-114.247583
HF Energy-113.892763
Nuclear repulsion energy31.054816
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 MP4/6-311G*
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 2904 2785        
2 A1 1752 1680        
3 A1 1542 1479        
4 B1 1175 1127        
5 B2 2966 2845        
6 B2 1273 1221        

Unscaled Zero Point Vibrational Energy (zpe) 5805.9 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 5567.9 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 MP4/6-311G*
ABC
9.43013 1.27455 1.12280

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.681
C2 0.000 0.000 -0.534
H3 0.000 0.942 -1.123
H4 0.000 -0.942 -1.123

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21552.03542.0354
C21.21551.11081.1108
H32.03541.11081.8835
H42.03541.11081.8835

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.023 O1 C2 H4 122.023
H3 C2 H4 115.954
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability