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All results from a given calculation for CH4 (Methane)

using model chemistry: CCSD=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-40.420986
Energy at 298.15K-40.424004
HF Energy-40.208825
Nuclear repulsion energy13.403228
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=FULL/6-311G**
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 3056 3056 0.00      
2 E 1573 1573 0.00      
2 E 1573 1573 0.00      
3 T2 3176 3176 27.61      
3 T2 3176 3176 27.61      
3 T2 3176 3176 27.61      
4 T2 1367 1367 11.54      
4 T2 1367 1367 11.54      
4 T2 1367 1367 11.54      

Unscaled Zero Point Vibrational Energy (zpe) 9916.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9916.2 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=FULL/6-311G**
ABC
5.25422 5.25422 5.25422

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.631 0.631 0.631
H3 -0.631 -0.631 0.631
H4 -0.631 0.631 -0.631
H5 0.631 -0.631 -0.631

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09261.09261.09261.0926
H21.09261.78421.78421.7842
H31.09261.78421.78421.7842
H41.09261.78421.78421.7842
H51.09261.78421.78421.7842

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