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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(TQ)/CEP-121G

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)/CEP-121G
 hartrees
Energy at 0K-22.500780
Energy at 298.15K-22.502212
HF Energy-22.263202
Nuclear repulsion energy17.165259
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)/CEP-121G
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 2882 2882        
2 A1 1623 1623        
3 A1 1484 1484        
4 B1 1131 1131        
5 B2 2982 2982        
6 B2 1234 1234        

Unscaled Zero Point Vibrational Energy (zpe) 5667.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5667.2 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(TQ)/CEP-121G
ABC
9.27474 1.18683 1.05219

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.706
C2 0.000 0.000 -0.562
H3 0.000 0.950 -1.139
H4 0.000 -0.950 -1.139

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26762.07542.0754
C21.26761.11161.1116
H32.07541.11161.8992
H42.07541.11161.8992

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.320 O1 C2 H4 121.320
H3 C2 H4 117.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability