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All results from a given calculation for CH4 (Methane)

using model chemistry: CCSD=FULL/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-7.963649
Energy at 298.15K-7.966661
HF Energy-7.812859
Nuclear repulsion energy9.398273
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/CEP-31G*
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 3036 3036 0.00      
2 E 1545 1545 0.00      
2 E 1545 1545 0.00      
3 T2 3151 3151 49.23      
3 T2 3151 3151 49.23      
3 T2 3151 3151 49.23      
4 T2 1359 1359 16.41      
4 T2 1359 1359 16.41      
4 T2 1359 1359 16.41      

Unscaled Zero Point Vibrational Energy (zpe) 9828.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9828.4 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=FULL/CEP-31G*
ABC
5.11141 5.11141 5.11141

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/CEP-31G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.640 0.640 0.640
H3 -0.640 -0.640 0.640
H4 -0.640 0.640 -0.640
H5 0.640 -0.640 -0.640

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10781.10781.10781.1078
H21.10781.80901.80901.8090
H31.10781.80901.80901.8090
H41.10781.80901.80901.8090
H51.10781.80901.80901.8090

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