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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-40.427995
Energy at 298.15K-40.431013
HF Energy-40.213466
Nuclear repulsion energy13.529231
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/cc-pVTZ
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 3093 2937 0.00 165.88 0.00 0.00
2 E 1600 1519 0.00 11.51 0.75 0.86
2 E 1600 1519 0.00 11.51 0.75 0.86
3 T2 3216 3053 15.89 48.91 0.75 0.86
3 T2 3216 3053 15.89 48.91 0.75 0.86
3 T2 3216 3053 15.89 48.91 0.75 0.86
4 T2 1358 1290 12.53 0.32 0.75 0.86
4 T2 1358 1290 12.53 0.32 0.75 0.86
4 T2 1358 1290 12.53 0.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10007.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 9501.0 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/cc-pVTZ
ABC
5.35347 5.35347 5.35347

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.625 0.625 0.625
H3 -0.625 -0.625 0.625
H4 -0.625 0.625 -0.625
H5 0.625 -0.625 -0.625

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08241.08241.08241.0824
H21.08241.76761.76761.7676
H31.08241.76761.76761.7676
H41.08241.76761.76761.7676
H51.08241.76761.76761.7676

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