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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CISD/aug-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 CISD/aug-cc-pCVTZ
 hartrees
Energy at 0K-114.298132
Energy at 298.15K 
HF Energy-113.915252
Nuclear repulsion energy31.545135
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 CISD/aug-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 3020 3020 58.12      
2 A1 1876 1876 103.58      
3 A1 1579 1579 12.88      
4 B1 1245 1245 5.85      
5 B2 3093 3093 85.48      
6 B2 1305 1305 13.76      

Unscaled Zero Point Vibrational Energy (zpe) 6059.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6059.0 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 CISD/aug-cc-pCVTZ
ABC
9.63348 1.31780 1.15922

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.670
C2 0.000 0.000 -0.526
H3 0.000 0.932 -1.103
H4 0.000 -0.932 -1.103

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19582.00322.0032
C21.19581.09621.0962
H32.00321.09621.8635
H42.00321.09621.8635

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.790 O1 C2 H4 121.790
H3 C2 H4 116.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability