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All results from a given calculation for CH4 (Methane)

using model chemistry: M06-2X/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 M06-2X/6-31+G**
 hartrees
Energy at 0K-40.487945
Energy at 298.15K-40.490958
HF Energy-40.487945
Nuclear repulsion energy13.428196
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 M06-2X/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 3070 2923 0.00 155.58 0.00 0.00
2 E 1572 1497 0.00 17.95 0.75 0.86
2 E 1572 1497 0.00 17.95 0.75 0.86
3 T2 3193 3040 20.97 63.61 0.75 0.86
3 T2 3193 3040 20.97 63.61 0.75 0.86
3 T2 3193 3040 20.97 63.61 0.75 0.86
4 T2 1349 1284 19.16 1.50 0.75 0.86
4 T2 1349 1284 19.16 1.50 0.75 0.86
4 T2 1349 1284 19.16 1.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9918.8 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 9444.7 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 M06-2X/6-31+G**
ABC
5.27381 5.27381 5.27381

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.630 0.630 0.630
H3 -0.630 -0.630 0.630
H4 -0.630 0.630 -0.630
H5 0.630 -0.630 -0.630

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09061.09061.09061.0906
H21.09061.78091.78091.7809
H31.09061.78091.78091.7809
H41.09061.78091.78091.7809
H51.09061.78091.78091.7809

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
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.641      
2 H 0.160      
3 H 0.160      
4 H 0.160      
5 H 0.160      


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 -8.471 0.000 0.000
y 0.000 -8.471 0.000
z 0.000 0.000 -8.471
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 2.038 0.000 0.000
y 0.000 2.038 0.000
z 0.000 0.000 2.038


<r2> (average value of r2) Å2
<r2> 10.048
(<r2>)1/2 3.170