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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCD/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 CCD/CEP-121G*
 hartrees
Energy at 0K-22.644612
Energy at 298.15K-22.646056
HF Energy-22.325165
Nuclear repulsion energy17.634979
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 CCD/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 2956 2788 56.80      
2 A1 1802 1700 76.80      
3 A1 1558 1470 7.00      
4 B1 1197 1129 4.85      
5 B2 3041 2868 121.57      
6 B2 1280 1207 12.34      

Unscaled Zero Point Vibrational Energy (zpe) 5917.2 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5580.5 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 CCD/CEP-121G*
ABC
9.40796 1.26948 1.11855

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.683
C2 0.000 0.000 -0.537
H3 0.000 0.943 -1.119
H4 0.000 -0.943 -1.119

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22002.03342.0334
C21.22001.10781.1078
H32.03341.10781.8857
H42.03341.10781.8857

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.664 O1 C2 H4 121.664
H3 C2 H4 116.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability