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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-114.343576
Energy at 298.15K-114.345018
HF Energy-113.913145
Nuclear repulsion energy31.179234
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)/aug-cc-pVTZ
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 2927 2830        
2 A1 1762 1704        
3 A1 1528 1477        
4 B1 1181 1141        
5 B2 2994 2895        
6 B2 1260 1219        

Unscaled Zero Point Vibrational Energy (zpe) 5826.2 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5632.8 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(T)/aug-cc-pVTZ
ABC
9.48686 1.28543 1.13204

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.678
C2 0.000 0.000 -0.533
H3 0.000 0.939 -1.113
H4 0.000 -0.939 -1.113

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21202.02292.0229
C21.21201.10351.1035
H32.02291.10351.8778
H42.02291.10351.8778

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.699 O1 C2 H4 121.699
H3 C2 H4 116.603
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability