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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: QCISD(TQ)/STO-3G

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)/STO-3G
 hartrees
Energy at 0K-112.504720
Energy at 298.15K-112.506108
HF Energy-112.347881
Nuclear repulsion energy29.938907
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)/STO-3G
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 3173 3173        
2 A1 1761 1761        
3 A1 1572 1572        
4 B1 1058 1058        
5 B2 3294 3294        
6 B2 1260 1260        

Unscaled Zero Point Vibrational Energy (zpe) 6058.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6058.8 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)/STO-3G
ABC
9.31842 1.16977 1.03930

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.711
C2 0.000 0.000 -0.558
H3 0.000 0.947 -1.170
H4 0.000 -0.947 -1.170

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.26962.10612.1061
C21.26961.12761.1276
H32.10611.12761.8947
H42.10611.12761.8947

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.839 O1 C2 H4 122.839
H3 C2 H4 114.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability