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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CID/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 CID/CEP-121G*
 hartrees
Energy at 0K-22.621923
Energy at 298.15K-22.623373
HF Energy-22.325934
Nuclear repulsion energy17.727589
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 CID/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 3019 2790 57.26      
2 A1 1847 1707 96.70      
3 A1 1585 1464 8.34      
4 B1 1230 1137 3.83      
5 B2 3103 2867 121.84      
6 B2 1302 1203 14.01      

Unscaled Zero Point Vibrational Energy (zpe) 6042.9 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5583.7 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 CID/CEP-121G*
ABC
9.50216 1.28325 1.13057

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.679
C2 0.000 0.000 -0.534
H3 0.000 0.938 -1.114
H4 0.000 -0.938 -1.114

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21312.02372.0237
C21.21311.10301.1030
H32.02371.10301.8763
H42.02371.10301.8763

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.729 O1 C2 H4 121.729
H3 C2 H4 116.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability