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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-40.278976
Energy at 298.15K-40.281998
HF Energy-40.184762
Nuclear repulsion energy13.297762
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/SDD
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 3014 2910 0.00 147.45 0.00 0.00
2 E 1581 1526 0.00 40.35 0.75 0.86
2 E 1581 1526 0.00 40.35 0.75 0.86
3 T2 3168 3058 41.15 50.92 0.75 0.86
3 T2 3168 3058 41.15 50.92 0.75 0.86
3 T2 3168 3058 41.15 50.92 0.75 0.86
4 T2 1413 1364 28.37 3.86 0.75 0.86
4 T2 1413 1364 28.37 3.86 0.75 0.86
4 T2 1413 1364 28.37 3.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9958.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 9612.9 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/SDD
ABC
5.17185 5.17185 5.17185

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.636 0.636 0.636
H3 -0.636 -0.636 0.636
H4 -0.636 0.636 -0.636
H5 0.636 -0.636 -0.636

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10131.10131.10131.1013
H21.10131.79841.79841.7984
H31.10131.79841.79841.7984
H41.10131.79841.79841.7984
H51.10131.79841.79841.7984

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