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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CID/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-114.288189
Energy at 298.15K 
HF Energy-113.913329
Nuclear repulsion energy31.607080
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/cc-pCVTZ
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 3022 3022 52.90      
2 A1 1900 1900 96.06      
3 A1 1593 1593 10.34      
4 B1 1256 1256 3.70      
5 B2 3095 3095 100.62      
6 B2 1318 1318 15.45      

Unscaled Zero Point Vibrational Energy (zpe) 6091.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6091.3 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/cc-pCVTZ
ABC
9.66432 1.32310 1.16377

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.669
C2 0.000 0.000 -0.524
H3 0.000 0.930 -1.103
H4 0.000 -0.930 -1.103

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19262.00152.0015
C21.19261.09601.0960
H32.00151.09601.8605
H42.00151.09601.8605

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.923 O1 C2 H4 121.923
H3 C2 H4 116.153
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability