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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311G**
 hartrees
Energy at 0K-114.222471
Energy at 298.15K-114.223925
HF Energy-113.898394
Nuclear repulsion energy31.462226
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 CISD/6-311G**
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 3006 3006 52.39      
2 A1 1880 1880 98.62      
3 A1 1595 1595 6.88      
4 B1 1244 1244 1.95      
5 B2 3069 3069 134.47      
6 B2 1316 1316 18.87      

Unscaled Zero Point Vibrational Energy (zpe) 6055.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6055.1 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 CISD/6-311G**
ABC
9.59788 1.31028 1.15289

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.672
C2 0.000 0.000 -0.525
H3 0.000 0.933 -1.112
H4 0.000 -0.933 -1.112

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19732.01362.0136
C21.19731.10261.1026
H32.01361.10261.8670
H42.01361.10261.8670

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.158 O1 C2 H4 122.158
H3 C2 H4 115.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability