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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-7.942153
Energy at 298.15K-7.945168
HF Energy-7.813230
Nuclear repulsion energy9.442093
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/CEP-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 3081 2925 0.00 160.15 0.00 0.00
2 E 1569 1489 0.00 34.69 0.75 0.86
2 E 1569 1489 0.00 34.69 0.75 0.86
3 T2 3220 3057 38.50 63.68 0.75 0.86
3 T2 3220 3057 38.50 63.68 0.75 0.86
3 T2 3220 3057 38.50 63.68 0.75 0.86
4 T2 1375 1305 19.33 3.93 0.75 0.86
4 T2 1375 1305 19.33 3.93 0.75 0.86
4 T2 1375 1305 19.33 3.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10001.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9495.4 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/CEP-31G*
ABC
5.15919 5.15919 5.15919

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.637 0.637 0.637
H3 -0.637 -0.637 0.637
H4 -0.637 0.637 -0.637
H5 0.637 -0.637 -0.637

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10261.10261.10261.1026
H21.10261.80061.80061.8006
H31.10261.80061.80061.8006
H41.10261.80061.80061.8006
H51.10261.80061.80061.8006

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