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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-114.272426
Energy at 298.15K-114.273875
HF Energy-113.897166
Nuclear repulsion energy31.197437
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/6-311G**
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 2971 2818 61.00 171.66 0.16 0.28
2 A1 1780 1689 64.92 1.82 0.57 0.73
3 A1 1568 1488 5.07 15.02 0.57 0.72
4 B1 1213 1150 2.73 1.56 0.75 0.86
5 B2 3036 2880 145.42 91.07 0.75 0.86
6 B2 1291 1225 14.24 4.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5929.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5624.7 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/6-311G**
ABC
9.54955 1.28529 1.13282

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.679
C2 0.000 0.000 -0.531
H3 0.000 0.936 -1.120
H4 0.000 -0.936 -1.120

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.20982.02742.0274
C21.20981.10561.1056
H32.02741.10561.8717
H42.02741.10561.8717

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 122.172 O1 C2 H4 122.172
H3 C2 H4 115.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability