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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/6-31G**
 hartrees
Energy at 0K-114.207864
Energy at 298.15K-114.209309
HF Energy-113.867256
Nuclear repulsion energy31.024837
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 QCISD(T)/6-31G**
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 2987 2800        
2 A1 1795 1683        
3 A1 1576 1477        
4 B1 1195 1120        
5 B2 3057 2865        
6 B2 1289 1208        

Unscaled Zero Point Vibrational Energy (zpe) 5949.4 cm-1
Scaled (by 0.9373) Zero Point Vibrational Energy (zpe) 5576.4 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 QCISD(T)/6-31G**
ABC
9.61272 1.26653 1.11908

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.684
C2 0.000 0.000 -0.537
H3 0.000 0.933 -1.124
H4 0.000 -0.933 -1.124

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.22012.03442.0344
C21.22011.10261.1026
H32.03441.10261.8655
H42.03441.10261.8655

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.221 O1 C2 H4 122.221
H3 C2 H4 115.557
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability