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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3=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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-114.197242
Energy at 298.15K 
HF Energy-113.868665
Nuclear repulsion energy31.292813
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 MP3=FULL/6-31G**
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 3052 3052 40.87      
2 A1 1882 1882 74.53      
3 A1 1610 1610 4.43      
4 B1 1229 1229 2.25      
5 B2 3132 3132 123.46      
6 B2 1316 1316 15.67      

Unscaled Zero Point Vibrational Energy (zpe) 6110.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6110.9 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 MP3=FULL/6-31G**
ABC
9.68354 1.29116 1.13925

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.677
C2 0.000 0.000 -0.531
H3 0.000 0.929 -1.114
H4 0.000 -0.929 -1.114

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20812.01802.0180
C21.20811.09711.0971
H32.01801.09711.8587
H42.01801.09711.8587

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.108 O1 C2 H4 122.108
H3 C2 H4 115.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability