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All results from a given calculation for CH4 (Methane)

using model chemistry: B3LYP/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 B3LYP/CEP-31G
 hartrees
Energy at 0K-8.051139
Energy at 298.15K-8.054155
HF Energy-8.051139
Nuclear repulsion energy9.436979
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 B3LYP/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 3024 2928 0.00 178.30 0.00 0.00
2 E 1564 1514 0.00 40.46 0.75 0.86
2 E 1564 1514 0.00 40.46 0.75 0.86
3 T2 3152 3052 66.11 73.73 0.75 0.86
3 T2 3152 3052 66.11 73.73 0.75 0.86
3 T2 3152 3052 66.11 73.73 0.75 0.86
4 T2 1373 1329 35.19 3.90 0.75 0.86
4 T2 1373 1329 35.19 3.90 0.75 0.86
4 T2 1373 1329 35.19 3.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9861.8 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 9550.2 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 B3LYP/CEP-31G
ABC
5.15360 5.15360 5.15360

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.637 0.637 0.637
H3 -0.637 -0.637 0.637
H4 -0.637 0.637 -0.637
H5 0.637 -0.637 -0.637

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.10321.10321.10321.1032
H21.10321.80161.80161.8016
H31.10321.80161.80161.8016
H41.10321.80161.80161.8016
H51.10321.80161.80161.8016

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.693      
2 H 0.173      
3 H 0.173      
4 H 0.173      
5 H 0.173      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.200 0.000 0.000
y 0.000 -8.200 0.000
z 0.000 0.000 -8.200
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.631 0.000 0.000
y 0.000 1.631 0.000
z 0.000 0.000 1.631


<r2> (average value of r2) Å2
<r2> 9.990
(<r2>)1/2 3.161