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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/6-311+G(3df,2pd)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/6-311+G(3df,2pd)
 hartrees
Energy at 0K-114.354076
Energy at 298.15K-114.355521
HF Energy-113.911532
Nuclear repulsion energy31.309386
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 MP2=FULL/6-311+G(3df,2pd)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 2973 2973 66.03      
2 A1 1777 1777 70.34      
3 A1 1549 1549 9.73      
4 B1 1204 1204 6.56      
5 B2 3050 3050 89.52      
6 B2 1275 1275 9.64      

Unscaled Zero Point Vibrational Energy (zpe) 5914.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5914.5 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 MP2=FULL/6-311+G(3df,2pd)
ABC
9.57249 1.29592 1.14140

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2pd)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.676
C2 0.000 0.000 -0.531
H3 0.000 0.935 -1.110
H4 0.000 -0.935 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20672.01552.0155
C21.20671.09951.0995
H32.01551.09951.8694
H42.01551.09951.8694

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.773 O1 C2 H4 121.773
H3 C2 H4 116.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability