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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-114.191016
Energy at 298.15K-114.192464
HF Energy-113.867420
Nuclear repulsion energy31.059453
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/6-31G**
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 3028 2830 52.54 148.30 0.15 0.27
2 A1 1796 1678 57.69 0.41 0.32 0.49
3 A1 1589 1485 4.95 16.26 0.55 0.71
4 B1 1220 1140 1.89 2.37 0.75 0.86
5 B2 3106 2903 140.06 71.66 0.75 0.86
6 B2 1298 1213 11.53 6.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6018.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5623.9 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/6-31G**
ABC
9.67201 1.26840 1.12134

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.683
C2 0.000 0.000 -0.536
H3 0.000 0.930 -1.123
H4 0.000 -0.930 -1.123

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.21942.03122.0312
C21.21941.09941.0994
H32.03121.09941.8598
H42.03121.09941.8598

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 115.527
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability