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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: B2PLYP=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-114.316957
Energy at 298.15K-114.318400
HF Energy-114.239334
Nuclear repulsion energy30.658264
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 B2PLYP=FULL/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 3001 3001 39.08 161.59 0.16 0.28
2 A1 1714 1714 39.66 0.34 0.58 0.73
3 A1 1551 1551 22.36 18.15 0.57 0.73
4 B1 1204 1204 6.59 1.70 0.75 0.86
5 B2 3078 3078 140.73 77.44 0.75 0.86
6 B2 1280 1280 8.52 8.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5913.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5913.9 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 B2PLYP=FULL/6-31G
ABC
9.63291 1.23022 1.09090

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.694
C2 0.000 0.000 -0.548
H3 0.000 0.932 -1.131
H4 0.000 -0.932 -1.131

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.24112.04892.0489
C21.24111.09951.0995
H32.04891.09951.8636
H42.04891.09951.8636

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.061 O1 C2 H4 122.061
H3 C2 H4 115.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability