return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH4 (Methane)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-311G**
 hartrees
Energy at 0K-40.425535
Energy at 298.15K-40.428551
HF Energy-40.208800
Nuclear repulsion energy13.396425
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)=FULL/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 3042 3042        
2 E 1563 1563        
2 E 1563 1563        
3 T2 3163 3163        
3 T2 3163 3163        
3 T2 3163 3163        
4 T2 1357 1357        
4 T2 1357 1357        
4 T2 1357 1357        

Unscaled Zero Point Vibrational Energy (zpe) 9864.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9864.4 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)=FULL/6-311G**
ABC
5.24359 5.24359 5.24359

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.631 0.631 0.631
H3 -0.631 -0.631 0.631
H4 -0.631 0.631 -0.631
H5 0.631 -0.631 -0.631

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09371.09371.09371.0937
H21.09371.78601.78601.7860
H31.09371.78601.78601.7860
H41.09371.78601.78601.7860
H51.09371.78601.78601.7860

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