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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-114.199084
Energy at 298.15K-114.200525
HF Energy-113.863090
Nuclear repulsion energy30.923645
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=FULL/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 2948 2834        
2 A1 1770 1702        
3 A1 1557 1497        
4 B1 1186 1141        
5 B2 3009 2894        
6 B2 1279 1230        

Unscaled Zero Point Vibrational Energy (zpe) 5874.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5649.0 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=FULL/6-31G*
ABC
9.50570 1.25957 1.11219

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 -0.537
H3 0.000 0.938 -1.130
H4 0.000 -0.938 -1.130

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22272.04302.0430
C21.22271.10931.1093
H32.04301.10931.8760
H42.04301.10931.8760

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.267 O1 C2 H4 122.267
H3 C2 H4 115.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability