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All results from a given calculation for CH4 (Methane)

using model chemistry: CISD/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 CISD/6-311G**
 hartrees
Energy at 0K-40.393035
Energy at 298.15K-40.396056
HF Energy-40.208900
Nuclear repulsion energy13.426730
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 CISD/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 3077 3077 0.00      
2 E 1588 1588 0.00      
2 E 1588 1588 0.00      
3 T2 3196 3196 28.52      
3 T2 3196 3196 28.52      
3 T2 3196 3196 28.52      
4 T2 1380 1380 11.64      
4 T2 1380 1380 11.64      
4 T2 1380 1380 11.64      

Unscaled Zero Point Vibrational Energy (zpe) 9988.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9988.9 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 CISD/6-311G**
ABC
5.27266 5.27266 5.27266

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.630 0.630 0.630
H3 -0.630 -0.630 0.630
H4 -0.630 0.630 -0.630
H5 0.630 -0.630 -0.630

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09071.09071.09071.0907
H21.09071.78111.78111.7811
H31.09071.78111.78111.7811
H41.09071.78111.78111.7811
H51.09071.78111.78111.7811

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