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All results from a given calculation for CH4 (Methane)

using model chemistry: CCD/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 CCD/CEP-31G*
 hartrees
Energy at 0K-7.963028
Energy at 298.15K-7.966040
HF Energy-7.812871
Nuclear repulsion energy9.399465
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 CCD/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 3039 2866 0.00      
2 E 1547 1459 0.00      
2 E 1547 1459 0.00      
3 T2 3159 2980 46.03      
3 T2 3159 2980 46.03      
3 T2 3159 2980 46.03      
4 T2 1359 1282 17.25      
4 T2 1359 1282 17.25      
4 T2 1359 1282 17.25      

Unscaled Zero Point Vibrational Energy (zpe) 9843.5 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 9283.4 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 CCD/CEP-31G*
ABC
5.11271 5.11271 5.11271

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.639 0.639 0.639
H3 -0.639 -0.639 0.639
H4 -0.639 0.639 -0.639
H5 0.639 -0.639 -0.639

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10761.10761.10761.1076
H21.10761.80881.80881.8088
H31.10761.80881.80881.8088
H41.10761.80881.80881.8088
H51.10761.80881.80881.8088

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