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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-112.475649
Energy at 298.15K-112.477055
HF Energy-112.349661
Nuclear repulsion energy30.110082
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/STO-3G
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 3267 2848 4.95 46.48 0.15 0.27
2 A1 1800 1569 4.88 8.22 0.74 0.85
3 A1 1607 1401 0.30 7.03 0.70 0.82
4 B1 1130 985 3.55 0.59 0.75 0.86
5 B2 3399 2964 44.57 27.69 0.75 0.86
6 B2 1296 1130 18.95 4.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6249.5 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 5448.9 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 MP2/STO-3G
ABC
9.46699 1.18219 1.05096

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.707
C2 0.000 0.000 -0.555
H3 0.000 0.940 -1.165
H4 0.000 -0.940 -1.165

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26232.09552.0955
C21.26231.12081.1208
H32.09551.12081.8798
H42.09551.12081.8798

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 123.009 O1 C2 H4 123.009
H3 C2 H4 113.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability