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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD/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/6-31G**
 hartrees
Energy at 0K-114.198899
Energy at 298.15K 
HF Energy-113.867770
Nuclear repulsion energy31.109445
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/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 3007 2831 51.74      
2 A1 1826 1719 75.22      
3 A1 1587 1494 6.57      
4 B1 1213 1142 1.40      
5 B2 3076 2896 143.62      
6 B2 1299 1223 13.50      

Unscaled Zero Point Vibrational Energy (zpe) 6004.0 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 5652.2 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/6-31G**
ABC
9.64062 1.27415 1.12541

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.681
C2 0.000 0.000 -0.535
H3 0.000 0.931 -1.122
H4 0.000 -0.931 -1.122

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21602.02992.0299
C21.21601.10131.1013
H32.02991.10131.8628
H42.02991.10131.8628

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.247 O1 C2 H4 122.247
H3 C2 H4 115.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability