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All results from a given calculation for CH4 (Methane)

using model chemistry: CID/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CID/cc-pVTZ
 hartrees
Energy at 0K-40.421277
Energy at 298.15K-40.424297
Nuclear repulsion energy13.498336
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 CID/cc-pVTZ
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 3086 2859 0.00      
2 E 1598 1480 0.00      
2 E 1598 1480 0.00      
3 T2 3206 2970 21.80      
3 T2 3206 2970 21.80      
3 T2 3206 2970 21.80      
4 T2 1372 1271 10.94      
4 T2 1372 1271 10.94      
4 T2 1372 1271 10.94      

Unscaled Zero Point Vibrational Energy (zpe) 10006.6 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 9271.1 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 CID/cc-pVTZ
ABC
5.32905 5.32905 5.32905

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.626 0.626 0.626
H3 -0.626 -0.626 0.626
H4 -0.626 0.626 -0.626
H5 0.626 -0.626 -0.626

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08491.08491.08491.0849
H21.08491.77171.77171.7717
H31.08491.77171.77171.7717
H41.08491.77171.77171.7717
H51.08491.77171.77171.7717

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