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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-114.207538
Energy at 298.15K-114.208983
HF Energy-113.867388
Nuclear repulsion energy31.047118
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 2998 2998        
2 A1 1801 1801        
3 A1 1580 1580        
4 B1 1193 1193        
5 B2 3070 3070        
6 B2 1292 1292        

Unscaled Zero Point Vibrational Energy (zpe) 5966.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5966.8 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
9.61760 1.26859 1.12076

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 0.683
C2 0.000 0.000 -0.536
H3 0.000 0.933 -1.123
H4 0.000 -0.933 -1.123

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21932.03232.0323
C21.21931.10161.1016
H32.03231.10161.8650
H42.03231.10161.8650

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.163 O1 C2 H4 122.163
H3 C2 H4 115.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability