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All results from a given calculation for CH4 (Methane)

using model chemistry: CCSD(T)/daug-cc-pVDZ

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(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-40.396383
Energy at 298.15K-40.399390
HF Energy-40.199320
Nuclear repulsion energy13.288496
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(T)/daug-cc-pVDZ
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 3012 3012        
2 E 1534 1534        
2 E 1534 1534        
3 T2 3139 3139        
3 T2 3139 3139        
3 T2 3139 3139        
4 T2 1312 1312        
4 T2 1312 1312        
4 T2 1312 1312        

Unscaled Zero Point Vibrational Energy (zpe) 9716.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9716.1 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 CCSD(T)/daug-cc-pVDZ
ABC
5.15945 5.15945 5.15945

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/daug-cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.637 0.637 0.637
H3 -0.637 -0.637 0.637
H4 -0.637 0.637 -0.637
H5 0.637 -0.637 -0.637

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10261.10261.10261.1026
H21.10261.80051.80051.8005
H31.10261.80051.80051.8005
H41.10261.80051.80051.8005
H51.10261.80051.80051.8005

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