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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP3/6-31G(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 MP3/6-31G(2df,p)
 hartrees
Energy at 0K-114.257061
Energy at 298.15K-114.258512
HF Energy-113.878343
Nuclear repulsion energy31.439024
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 MP3/6-31G(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 3007 3007 38.92      
2 A1 1880 1880 78.63      
3 A1 1582 1582 6.07      
4 B1 1225 1225 3.29      
5 B2 3079 3079 99.67      
6 B2 1307 1307 14.76      

Unscaled Zero Point Vibrational Energy (zpe) 6040.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6040.1 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 MP3/6-31G(2df,p)
ABC
9.60874 1.30768 1.15103

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.673
C2 0.000 0.000 -0.526
H3 0.000 0.933 -1.112
H4 0.000 -0.933 -1.112

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19882.01412.0141
C21.19881.10181.1018
H32.01411.10181.8659
H42.01411.10181.8659

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.143 O1 C2 H4 122.143
H3 C2 H4 115.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability