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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/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/CEP-121G
 hartrees
Energy at 0K-22.483013
Energy at 298.15K-22.484451
HF Energy-22.262906
Nuclear repulsion energy17.151057
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/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 2946 2875 57.07 175.18 0.16 0.27
2 A1 1626 1587 15.17 4.99 0.73 0.84
3 A1 1477 1441 22.70 15.11 0.45 0.62
4 B1 1176 1148 10.16 2.66 0.75 0.86
5 B2 3053 2979 128.80 84.99 0.75 0.86
6 B2 1252 1222 6.73 7.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5764.4 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5626.0 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/CEP-121G
ABC
9.37097 1.18023 1.04821

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.708
C2 0.000 0.000 -0.564
H3 0.000 0.945 -1.140
H4 0.000 -0.945 -1.140

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.27202.07522.0752
C21.27201.10631.1063
H32.07521.10631.8894
H42.07521.10631.8894

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.355 O1 C2 H4 121.355
H3 C2 H4 117.289
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability