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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/CEP-121G*
 hartrees
Energy at 0K-22.634200
Energy at 298.15K-22.635643
HF Energy-22.324127
Nuclear repulsion energy17.549814
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 MP2=FULL/CEP-121G*
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 2988 2817 67.48      
2 A1 1733 1634 62.43      
3 A1 1555 1466 10.00      
4 B1 1202 1133 5.02      
5 B2 3073 2897 133.71      
6 B2 1275 1202 9.20      

Unscaled Zero Point Vibrational Energy (zpe) 5912.6 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5573.8 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 MP2=FULL/CEP-121G*
ABC
9.46139 1.25147 1.10527

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.688
C2 0.000 0.000 -0.542
H3 0.000 0.940 -1.123
H4 0.000 -0.940 -1.123

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22992.04052.0405
C21.22991.10521.1052
H32.04051.10521.8804
H42.04051.10521.8804

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.717 O1 C2 H4 121.717
H3 C2 H4 116.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability