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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-40.427406
Energy at 298.15K-40.430422
HF Energy-40.216322
Nuclear repulsion energy13.503199
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/aug-cc-pVQZ
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 3073 2918 0.00 223.94 0.00 0.00
2 E 1585 1505 0.00 2.84 0.75 0.86
2 E 1585 1505 0.00 2.84 0.75 0.86
3 T2 3211 3049 15.44 41.43 0.75 0.86
3 T2 3211 3049 15.44 41.43 0.75 0.86
3 T2 3211 3049 15.44 41.43 0.75 0.86
4 T2 1350 1282 11.47 0.02 0.75 0.86
4 T2 1350 1282 11.47 0.02 0.75 0.86
4 T2 1350 1282 11.47 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9962.5 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 9461.4 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/aug-cc-pVQZ
ABC
5.33289 5.33289 5.33289

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

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
C11.08451.08451.08451.0845
H21.08451.77101.77101.7710
H31.08451.77101.77101.7710
H41.08451.77101.77101.7710
H51.08451.77101.77101.7710

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