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All results from a given calculation for CH4 (Methane)

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 TD 1A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-40.369856
Energy at 298.15K-40.372881
HF Energy-40.201703
Nuclear repulsion energy13.506237
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
(Å4/u)
Dep P Dep U
1 A1 3135 2930 0.00 113.71 0.00 0.00
2 E 1627 1521 0.00 29.77 0.75 0.86
2 E 1627 1521 0.00 29.77 0.75 0.86
3 T2 3283 3068 20.86 48.54 0.75 0.86
3 T2 3283 3068 20.86 48.54 0.75 0.86
3 T2 3283 3068 20.86 48.54 0.75 0.86
4 T2 1407 1314 11.87 2.72 0.75 0.86
4 T2 1407 1314 11.87 2.72 0.75 0.86
4 T2 1407 1314 11.87 2.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10229.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9558.5 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/6-31G**
ABC
5.33529 5.33529 5.33529

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.626 0.626 0.626
H3 -0.626 -0.626 0.626
H4 -0.626 0.626 -0.626
H5 0.626 -0.626 -0.626

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08431.08431.08431.0843
H21.08431.77061.77061.7706
H31.08431.77061.77061.7706
H41.08431.77061.77061.7706
H51.08431.77061.77061.7706

picture of Methane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 109.471 H2 C1 H4 109.471
H2 C1 H5 109.471 H3 C1 H4 109.471
H3 C1 H5 109.471 H4 C1 H5 109.471
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability