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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-114.044692
Energy at 298.15K-114.046126
HF Energy-113.825848
Nuclear repulsion energy30.112575
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/SDD
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 2998 2894 75.89 155.20 0.14 0.25
2 A1 1620 1564 15.83 4.96 0.72 0.84
3 A1 1477 1426 19.21 15.00 0.46 0.63
4 B1 1179 1138 13.06 0.99 0.75 0.86
5 B2 3094 2987 123.33 64.38 0.75 0.86
6 B2 1243 1200 5.59 7.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5805.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5603.9 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/SDD
ABC
9.40470 1.18361 1.05130

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

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 -0.562
H3 0.000 0.943 -1.142
H4 0.000 -0.943 -1.142

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26912.07512.0751
C21.26911.10681.1068
H32.07511.10681.8860
H42.07511.10681.8860

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.566 O1 C2 H4 121.566
H3 C2 H4 116.868
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability