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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(TQ)/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(TQ)/6-31G
 hartrees
Energy at 0K-114.044837
Energy at 298.15K-114.046273
HF Energy-113.804451
Nuclear repulsion energy30.387800
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(TQ)/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2964 2964        
2 A1 1675 1675        
3 A1 1522 1522        
4 B1 1154 1154        
5 B2 3042 3042        
6 B2 1266 1266        

Unscaled Zero Point Vibrational Energy (zpe) 5811.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5811.5 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(TQ)/6-31G
ABC
9.49460 1.20777 1.07147

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.700
C2 0.000 0.000 -0.554
H3 0.000 0.939 -1.137
H4 0.000 -0.939 -1.137

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.25412.06292.0629
C21.25411.10481.1048
H32.06291.10481.8771
H42.06291.10481.8771

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.844 O1 C2 H4 121.844
H3 C2 H4 116.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability