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All results from a given calculation for CH4 (Methane)

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-40.459876
Energy at 298.15K-40.462893
HF Energy-40.213640
Nuclear repulsion energy13.473495
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 MP4=FULL/aug-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 3046 2952        
2 E 1585 1537        
2 E 1585 1537        
3 T2 3154 3057        
3 T2 3154 3057        
3 T2 3154 3057        
4 T2 1355 1314        
4 T2 1355 1314        
4 T2 1355 1314        

Unscaled Zero Point Vibrational Energy (zpe) 9871.9 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 9568.8 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 MP4=FULL/aug-cc-pVTZ
ABC
5.30409 5.30409 5.30409

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.628 0.628 0.628
H3 -0.628 -0.628 0.628
H4 -0.628 0.628 -0.628
H5 0.628 -0.628 -0.628

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08751.08751.08751.0875
H21.08751.77581.77581.7758
H31.08751.77581.77581.7758
H41.08751.77581.77581.7758
H51.08751.77581.77581.7758

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