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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-22.489524
Energy at 298.15K-22.490962
HF Energy-22.264428
Nuclear repulsion energy17.259689
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 2907 2742 39.71      
2 A1 1666 1572 29.94      
3 A1 1520 1434 13.28      
4 B1 1153 1088 9.93      
5 B2 3007 2836 111.38      
6 B2 1250 1179 10.23      

Unscaled Zero Point Vibrational Energy (zpe) 5752.0 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 5424.7 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
9.30334 1.20281 1.06510

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 0.701
C2 0.000 0.000 -0.557
H3 0.000 0.948 -1.134
H4 0.000 -0.948 -1.134

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25842.06582.0658
C21.25841.10991.1099
H32.06581.10991.8963
H42.06581.10991.8963

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.318 O1 C2 H4 121.318
H3 C2 H4 117.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability