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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-22.634200
Energy at 298.15K-22.635643
HF Energy-22.324131
Nuclear repulsion energy17.550264
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/CEP-121G*
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 2988 2847 67.47 174.42 0.17 0.29
2 A1 1733 1651 62.44 1.98 0.30 0.46
3 A1 1555 1481 9.98 17.69 0.53 0.69
4 B1 1201 1145 5.02 2.65 0.75 0.86
5 B2 3074 2929 133.64 91.11 0.75 0.86
6 B2 1275 1215 9.20 5.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5913.0 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5634.0 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/CEP-121G*
ABC
9.46143 1.25153 1.10532

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.688
C2 0.000 0.000 -0.542
H3 0.000 0.940 -1.123
H4 0.000 -0.940 -1.123

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22992.04042.0404
C21.22991.10521.1052
H32.04041.10521.8804
H42.04041.10521.8804

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.712 O1 C2 H4 121.712
H3 C2 H4 116.575
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability