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All results from a given calculation for CH4 (Methane)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-40.371223
Energy at 298.15K-40.374245
HF Energy-40.202127
Nuclear repulsion energy13.496444
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 MP2=FULL/6-31+G**
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 3123 2933 0.00 138.81 0.00 0.00
2 E 1603 1506 0.00 16.95 0.75 0.86
2 E 1603 1506 0.00 16.95 0.75 0.86
3 T2 3270 3071 21.45 54.95 0.75 0.86
3 T2 3270 3071 21.45 54.95 0.75 0.86
3 T2 3270 3071 21.45 54.95 0.75 0.86
4 T2 1397 1312 15.01 1.45 0.75 0.86
4 T2 1397 1312 15.01 1.45 0.75 0.86
4 T2 1397 1312 15.01 1.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10164.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 9546.2 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 MP2=FULL/6-31+G**
ABC
5.32755 5.32755 5.32755

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.626 0.626 0.626
H3 -0.626 -0.626 0.626
H4 -0.626 0.626 -0.626
H5 0.626 -0.626 -0.626

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08511.08511.08511.0851
H21.08511.77191.77191.7719
H31.08511.77191.77191.7719
H41.08511.77191.77191.7719
H51.08511.77191.77191.7719

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