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All results from a given calculation for CH4 (Methane)

using model chemistry: CCSD/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CCSD/CEP-121G
 hartrees
Energy at 0K-7.919142
Energy at 298.15K-7.922161
HF Energy-7.800908
Nuclear repulsion energy9.418475
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 CCSD/CEP-121G
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 2899 2734 0.00      
2 E 1532 1445 0.00      
2 E 1532 1445 0.00      
3 T2 3041 2868 47.67      
3 T2 3041 2868 47.67      
3 T2 3041 2868 47.67      
4 T2 1383 1304 17.57      
4 T2 1383 1304 17.57      
4 T2 1383 1304 17.57      

Unscaled Zero Point Vibrational Energy (zpe) 9616.0 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 9068.8 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 CCSD/CEP-121G
ABC
5.13341 5.13341 5.13341

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/CEP-121G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.638 0.638 0.638
H3 -0.638 -0.638 0.638
H4 -0.638 0.638 -0.638
H5 0.638 -0.638 -0.638

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10541.10541.10541.1054
H21.10541.80511.80511.8051
H31.10541.80511.80511.8051
H41.10541.80511.80511.8051
H51.10541.80511.80511.8051

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