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All results from a given calculation for CH4 (Methane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-40.492742
Energy at 298.15K-40.495759
HF Energy-40.422519
Nuclear repulsion energy13.485148
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 B2PLYP=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 3055 2931 0.00 226.72 0.00 0.00
2 E 1578 1514 0.00 2.82 0.75 0.86
2 E 1578 1514 0.00 2.82 0.75 0.86
3 T2 3163 3034 21.05 45.73 0.75 0.86
3 T2 3163 3034 21.05 45.73 0.75 0.86
3 T2 3163 3034 21.05 45.73 0.75 0.86
4 T2 1354 1299 11.11 0.04 0.75 0.86
4 T2 1354 1299 11.11 0.04 0.75 0.86
4 T2 1354 1299 11.11 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9880.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9479.1 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
5.31864 5.31864 5.31864

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=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 0.627 0.627 0.627
H3 -0.627 -0.627 0.627
H4 -0.627 0.627 -0.627
H5 0.627 -0.627 -0.627

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08601.08601.08601.0860
H21.08601.77341.77341.7734
H31.08601.77341.77341.7734
H41.08601.77341.77341.7734
H51.08601.77341.77341.7734

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