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All results from a given calculation for CH4 (Methane)

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-40.407096
Energy at 298.15K-40.410115
HF Energy-40.203368
Nuclear repulsion energy13.437644
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/6-31G(2df,p)
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 3085 2917 0.00      
2 E 1595 1508 0.00      
2 E 1595 1508 0.00      
3 T2 3210 3035 17.87      
3 T2 3210 3035 17.87      
3 T2 3210 3035 17.87      
4 T2 1375 1300 11.18      
4 T2 1375 1300 11.18      
4 T2 1375 1300 11.18      

Unscaled Zero Point Vibrational Energy (zpe) 10014.6 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 9468.8 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/6-31G(2df,p)
ABC
5.28123 5.28123 5.28123

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.629 0.629 0.629
H3 -0.629 -0.629 0.629
H4 -0.629 0.629 -0.629
H5 0.629 -0.629 -0.629

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08981.08981.08981.0898
H21.08981.77971.77971.7797
H31.08981.77971.77971.7797
H41.08981.77971.77971.7797
H51.08981.77971.77971.7797

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