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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-114.348667
Energy at 298.15K-114.350112
HF Energy-113.920954
Nuclear repulsion energy31.260382
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/aug-cc-pVQZ
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 2975 2825 67.23 173.98 0.09 0.17
2 A1 1760 1672 69.63 6.57 0.14 0.24
3 A1 1543 1465 11.02 11.17 0.33 0.49
4 B1 1201 1140 6.78 0.31 0.75 0.86
5 B2 3052 2899 87.91 90.86 0.75 0.86
6 B2 1272 1208 9.59 1.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5901.2 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5604.4 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/aug-cc-pVQZ
ABC
9.55823 1.29147 1.13774

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.677
C2 0.000 0.000 -0.533
H3 0.000 0.935 -1.110
H4 0.000 -0.935 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20942.01692.0169
C21.20941.09931.0993
H32.01691.09931.8708
H42.01691.09931.8708

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.688 O1 C2 H4 121.688
H3 C2 H4 116.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability