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All results from a given calculation for CH4 (Methane)

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-40.475247
Energy at 298.15K-40.478265
HF Energy-40.216321
Nuclear repulsion energy13.502211
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/aug-cc-pVQZ
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 3058 3058 0.00      
2 E 1586 1586 0.00      
2 E 1586 1586 0.00      
3 T2 3178 3178 20.54      
3 T2 3178 3178 20.54      
3 T2 3178 3178 20.54      
4 T2 1362 1362 10.80      
4 T2 1362 1362 10.80      
4 T2 1362 1362 10.80      

Unscaled Zero Point Vibrational Energy (zpe) 9925.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9925.6 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/aug-cc-pVQZ
ABC
5.33211 5.33211 5.33211

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ

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
C11.08461.08461.08461.0846
H21.08461.77121.77121.7712
H31.08461.77121.77121.7712
H41.08461.77121.77121.7712
H51.08461.77121.77121.7712

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