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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-114.262718
Energy at 298.15K-114.264162
HF Energy-113.896380
Nuclear repulsion energy31.069400
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 2914 2826        
2 A1 1750 1697        
3 A1 1545 1498        
4 B1 1188 1152        
5 B2 2969 2879        
6 B2 1273 1235        

Unscaled Zero Point Vibrational Energy (zpe) 5819.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 5643.1 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
9.48480 1.27442 1.12347

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 -0.533
H3 0.000 0.939 -1.126
H4 0.000 -0.939 -1.126

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21462.03682.0368
C21.21461.11051.1105
H32.03681.11051.8780
H42.03681.11051.8780

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 115.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability