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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CCSD(T)=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-114.289818
Energy at 298.15K-114.291263
HF Energy-113.877546
Nuclear repulsion energy31.265230
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 CCSD(T)=FULL/6-31G(2df,p)
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 2960 2960        
2 A1 1801 1801        
3 A1 1559 1559        
4 B1 1196 1196        
5 B2 3021 3021        
6 B2 1288 1288        

Unscaled Zero Point Vibrational Energy (zpe) 5911.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5911.8 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 CCSD(T)=FULL/6-31G(2df,p)
ABC
9.59969 1.29066 1.13770

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.677
C2 0.000 0.000 -0.530
H3 0.000 0.933 -1.120
H4 0.000 -0.933 -1.120

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20672.02472.0247
C21.20671.10421.1042
H32.02471.10421.8668
H42.02471.10421.8668

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.299 O1 C2 H4 122.299
H3 C2 H4 115.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability