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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-114.436264
Energy at 298.15K-114.437711
HF Energy-114.316937
Nuclear repulsion energy31.305300
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2930 2930 68.26 171.66 0.18 0.30
2 A1 1809 1809 93.57 3.02 0.54 0.70
3 A1 1563 1563 8.77 15.14 0.61 0.76
4 B1 1202 1202 2.61 1.69 0.75 0.86
5 B2 2988 2988 169.74 98.58 0.75 0.86
6 B2 1290 1290 13.87 5.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5890.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5890.6 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/6-311G*
ABC
9.52456 1.29667 1.14130

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.676
C2 0.000 0.000 -0.529
H3 0.000 0.937 -1.117
H4 0.000 -0.937 -1.117

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20412.02222.0222
C21.20411.10631.1063
H32.02221.10631.8741
H42.02221.10631.8741

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.107 O1 C2 H4 122.107
H3 C2 H4 115.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability