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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-114.233665
Energy at 298.15K-114.235119
HF Energy-113.878593
Nuclear repulsion energy31.511117
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/6-31G(2df,p)
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 3032 3032 45.03      
2 A1 1897 1897 92.49      
3 A1 1597 1597 7.45      
4 B1 1250 1250 2.31      
5 B2 3098 3098 108.80      
6 B2 1319 1319 15.19      

Unscaled Zero Point Vibrational Energy (zpe) 6096.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6096.2 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 CISD/6-31G(2df,p)
ABC
9.66773 1.31324 1.15619

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.671
C2 0.000 0.000 -0.525
H3 0.000 0.930 -1.111
H4 0.000 -0.930 -1.111

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19592.01052.0105
C21.19591.09961.0996
H32.01051.09961.8602
H42.01051.09961.8602

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.237 O1 C2 H4 122.237
H3 C2 H4 115.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability