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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-113.439860
Energy at 298.15K-113.441307
HF Energy-113.218363
Nuclear repulsion energy30.481173
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 MP2/3-21G*
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 2985 2840 36.27 139.36 0.16 0.27
2 A1 1715 1631 17.58 8.17 0.62 0.76
3 A1 1524 1450 14.69 8.33 0.65 0.79
4 B1 1225 1166 4.84 2.85 0.75 0.86
5 B2 3047 2898 159.84 66.29 0.75 0.86
6 B2 1306 1243 9.58 8.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5901.2 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5613.8 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 MP2/3-21G*
ABC
9.81238 1.20863 1.07609

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.700
C2 0.000 0.000 -0.550
H3 0.000 0.923 -1.148
H4 0.000 -0.923 -1.148

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25012.06512.0651
C21.25011.09951.0995
H32.06511.09951.8464
H42.06511.09951.8464

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.898 O1 C2 H4 122.898
H3 C2 H4 114.204
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability