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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/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=FULL/3-21G*
 hartrees
Energy at 0K-113.443254
Energy at 298.15K-113.444701
HF Energy-113.218384
Nuclear repulsion energy30.483992
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/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 2986 2831 36.17 139.29 0.16 0.27
2 A1 1715 1626 17.56 8.15 0.62 0.77
3 A1 1524 1445 14.66 8.34 0.65 0.79
4 B1 1225 1162 4.85 2.85 0.75 0.86
5 B2 3047 2889 159.55 66.24 0.75 0.86
6 B2 1307 1239 9.57 8.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5902.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5595.3 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/3-21G*
ABC
9.81397 1.20886 1.07629

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 -1.147
H4 0.000 -0.923 -1.147

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25002.06492.0649
C21.25001.09941.0994
H32.06491.09941.8463
H42.06491.09941.8463

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.895 O1 C2 H4 122.895
H3 C2 H4 114.210
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability