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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-40.075513
Energy at 298.15K-40.078546
HF Energy-39.976629
Nuclear repulsion energy13.405140
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 MP2/3-21G*
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 2937 0.00 95.95 0.00 0.00
2 E 1668 1587 0.00 37.51 0.75 0.86
2 E 1668 1587 0.00 37.51 0.75 0.86
3 T2 3195 3040 22.64 45.46 0.75 0.86
3 T2 3195 3040 22.64 45.46 0.75 0.86
3 T2 3195 3040 22.64 45.46 0.75 0.86
4 T2 1457 1386 18.32 3.49 0.75 0.86
4 T2 1457 1386 18.32 3.49 0.75 0.86
4 T2 1457 1386 18.32 3.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10188.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 9692.6 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 MP2/3-21G*
ABC
5.25571 5.25571 5.25571

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.631 0.631 0.631
H3 -0.631 -0.631 0.631
H4 -0.631 0.631 -0.631
H5 0.631 -0.631 -0.631

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09251.09251.09251.0925
H21.09251.78401.78401.7840
H31.09251.78401.78401.7840
H41.09251.78401.78401.7840
H51.09251.78401.78401.7840

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability