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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-40.392271
Energy at 298.15K-40.395292
HF Energy-40.203452
Nuclear repulsion energy13.490324
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(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 3120 2933 0.00 106.28 0.00 0.00
2 E 1616 1519 0.00 21.08 0.75 0.86
2 E 1616 1519 0.00 21.08 0.75 0.86
3 T2 3266 3070 11.80 44.21 0.75 0.86
3 T2 3266 3070 11.80 44.21 0.75 0.86
3 T2 3266 3070 11.80 44.21 0.75 0.86
4 T2 1376 1294 13.75 1.55 0.75 0.86
4 T2 1376 1294 13.75 1.55 0.75 0.86
4 T2 1376 1294 13.75 1.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10139.1 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 9529.7 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/6-31G(2df,p)
ABC
5.32272 5.32272 5.32272

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.627 0.627 0.627
H3 -0.627 -0.627 0.627
H4 -0.627 0.627 -0.627
H5 0.627 -0.627 -0.627

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08561.08561.08561.0856
H21.08561.77271.77271.7727
H31.08561.77271.77271.7727
H41.08561.77271.77271.7727
H51.08561.77271.77271.7727

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
Charges, Dipole, Quadrupole and Polarizability