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All results from a given calculation for CH4 (Methane)

using model chemistry: TPSSh/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 TPSSh/6-311G*
 hartrees
Energy at 0K-40.527771
Energy at 298.15K-40.530789
HF Energy-40.527771
Nuclear repulsion energy13.423216
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 TPSSh/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 3030 2919 0.00 136.45 0.00 0.00
2 E 1597 1538 0.00 20.92 0.75 0.86
2 E 1597 1538 0.00 20.92 0.75 0.86
3 T2 3139 3023 37.86 62.02 0.75 0.86
3 T2 3139 3023 37.86 62.02 0.75 0.86
3 T2 3139 3023 37.86 62.02 0.75 0.86
4 T2 1368 1318 16.54 1.31 0.75 0.86
4 T2 1368 1318 16.54 1.31 0.75 0.86
4 T2 1368 1318 16.54 1.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9872.1 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 9508.8 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 TPSSh/6-311G*
ABC
5.26990 5.26990 5.26990

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/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
C11.09101.09101.09101.0910
H21.09101.78161.78161.7816
H31.09101.78161.78161.7816
H41.09101.78161.78161.7816
H51.09101.78161.78161.7816

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
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.835      
2 H 0.209      
3 H 0.209      
4 H 0.209      
5 H 0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.967 0.000 0.000
y 0.000 1.967 0.000
z 0.000 0.000 1.967


<r2> (average value of r2) Å2
<r2> 9.999
(<r2>)1/2 3.162