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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2=FULL/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-40.433800
Energy at 298.15K-40.436817
HF Energy-40.213728
Nuclear repulsion energy13.510175
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/daug-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 3087 3087 0.00 223.87 0.00 0.00
2 E 1596 1596 0.00 2.83 0.75 0.86
2 E 1596 1596 0.00 2.83 0.75 0.86
3 T2 3203 3203 15.45 41.37 0.75 0.86
3 T2 3203 3203 15.45 41.37 0.75 0.86
3 T2 3203 3203 15.45 41.37 0.75 0.86
4 T2 1362 1362 11.44 0.02 0.75 0.86
4 T2 1362 1362 11.44 0.02 0.75 0.86
4 T2 1362 1362 11.44 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9987.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9987.2 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/daug-cc-pVTZ
ABC
5.33840 5.33840 5.33840

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

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
C11.08401.08401.08401.0840
H21.08401.77011.77011.7701
H31.08401.77011.77011.7701
H41.08401.77011.77011.7701
H51.08401.77011.77011.7701

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