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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-114.190804
Energy at 298.15K-114.192246
HF Energy-113.863573
Nuclear repulsion energy30.991849
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
4/u)
Dep P Dep U
1 A1 2962 2962        
2 A1 1795 1795        
3 A1 1568 1568        
4 B1 1182 1182        
5 B2 3029 3029        
6 B2 1286 1286        

Unscaled Zero Point Vibrational Energy (zpe) 5910.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5910.8 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 QCISD(TQ)/6-31G*
ABC
9.49685 1.26654 1.11750

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 0.684
C2 0.000 0.000 -0.536
H3 0.000 0.938 -1.125
H4 0.000 -0.938 -1.125

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21992.03732.0373
C21.21991.10771.1077
H32.03731.10771.8769
H42.03731.10771.8769

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.090 O1 C2 H4 122.090
H3 C2 H4 115.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability