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All results from a given calculation for CH4 (Methane)

using model chemistry: B2PLYP=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-40.463928
Energy at 298.15K-40.466948
HF Energy-40.409742
Nuclear repulsion energy13.457872
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/6-31G**
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 3087 3087 0.00 119.67 0.00 0.00
2 E 1603 1603 0.00 30.14 0.75 0.86
2 E 1603 1603 0.00 30.14 0.75 0.86
3 T2 3212 3212 24.40 51.80 0.75 0.86
3 T2 3212 3212 24.40 51.80 0.75 0.86
3 T2 3212 3212 24.40 51.80 0.75 0.86
4 T2 1382 1382 12.96 2.59 0.75 0.86
4 T2 1382 1382 12.96 2.59 0.75 0.86
4 T2 1382 1382 12.96 2.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10036.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10036.8 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 B2PLYP=FULL/6-31G**
ABC
5.29715 5.29715 5.29715

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

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
C11.08821.08821.08821.0882
H21.08821.77701.77701.7770
H31.08821.77701.77701.7770
H41.08821.77701.77701.7770
H51.08821.77701.77701.7770

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