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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-114.431065
Energy at 298.15K-114.427250
HF Energy-113.866331
Nuclear repulsion energy31.796027
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 HF/6-31G*
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 3161 2978 49.59 137.56 0.18 0.31
2 A1 2027 1910 149.96 8.11 0.33 0.49
3 A1 1679 1582 8.68 12.86 0.59 0.74
4 B1 1336 1258 0.37 0.76 0.75 0.86
5 B2 3233 3046 135.54 58.22 0.75 0.86
6 B2 1383 1303 23.12 4.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6409.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6039.2 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/6-31G*
ABC
9.58334 1.26647 1.11863

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.684
C2 0.000 0.000 -0.537
H3 0.000 0.934 -1.125
H4 0.000 -0.934 -1.125

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22002.03522.0352
C21.22001.10391.1039
H32.03521.10391.8684
H42.03521.10391.8684

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.175 O1 C2 H4 122.175
H3 C2 H4 115.651
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability