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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G**
 hartrees
Energy at 0K-114.208955
Energy at 298.15K-114.210400
HF Energy-113.866814
Nuclear repulsion energy30.960068
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 MP4/6-31G**
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 2983 2816        
2 A1 1774 1675        
3 A1 1566 1478        
4 B1 1198 1130        
5 B2 3050 2879        
6 B2 1285 1212        

Unscaled Zero Point Vibrational Energy (zpe) 5928.1 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 5595.0 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 MP4/6-31G**
ABC
9.62551 1.25981 1.11401

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.685
C2 0.000 0.000 -0.538
H3 0.000 0.932 -1.128
H4 0.000 -0.932 -1.128

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22312.03892.0389
C21.22311.10331.1033
H32.03891.10331.8643
H42.03891.10331.8643

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.346 O1 C2 H4 122.346
H3 C2 H4 115.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability