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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP4=FULL/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 MP4=FULL/6-311+G(3df,2pd)
 hartrees
Energy at 0K-114.385712
Energy at 298.15K-114.387153
HF Energy-113.910953
Nuclear repulsion energy31.200722
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/6-311+G(3df,2pd)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2922 2922        
2 A1 1746 1746        
3 A1 1526 1526        
4 B1 1181 1181        
5 B2 2990 2990        
6 B2 1259 1259        

Unscaled Zero Point Vibrational Energy (zpe) 5812.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5812.3 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=FULL/6-311+G(3df,2pd)
ABC
9.51179 1.28683 1.13348

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311+G(3df,2pd)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.678
C2 0.000 0.000 -0.533
H3 0.000 0.938 -1.115
H4 0.000 -0.938 -1.115

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21072.02312.0231
C21.21071.10361.1036
H32.02311.10361.8754
H42.02311.10361.8754

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.823 O1 C2 H4 121.823
H3 C2 H4 116.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability