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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2=FULL/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-7.885374
Energy at 298.15K-7.888393
HF Energy-7.797281
Nuclear repulsion energy9.388910
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/CEP-31G
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 3024 2851 0.00      
2 E 1552 1463 0.00      
2 E 1552 1463 0.00      
3 T2 3170 2989 65.96      
3 T2 3170 2989 65.96      
3 T2 3170 2989 65.96      
4 T2 1400 1319 22.45      
4 T2 1400 1319 22.45      
4 T2 1400 1319 22.45      

Unscaled Zero Point Vibrational Energy (zpe) 9918.4 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 9350.1 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/CEP-31G
ABC
5.10123 5.10123 5.10123

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/CEP-31G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.640 0.640 0.640
H3 -0.640 -0.640 0.640
H4 -0.640 0.640 -0.640
H5 0.640 -0.640 -0.640

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10891.10891.10891.1089
H21.10891.81081.81081.8108
H31.10891.81081.81081.8108
H41.10891.81081.81081.8108
H51.10891.81081.81081.8108

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