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All results from a given calculation for CH4 (Methane)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-40.185427
Energy at 298.15K-40.188465
HF Energy-40.185427
Nuclear repulsion energy13.516410
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 HF/LANL2DZ
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 3177 2859 0.00 175.56 0.00 0.00
2 E 1697 1527 0.00 40.88 0.75 0.86
2 E 1697 1527 0.00 40.88 0.75 0.86
3 T2 3308 2977 60.54 63.83 0.75 0.86
3 T2 3308 2977 60.54 63.83 0.75 0.86
3 T2 3308 2977 60.54 63.83 0.75 0.86
4 T2 1506 1356 28.30 3.17 0.75 0.86
4 T2 1506 1356 28.30 3.17 0.75 0.86
4 T2 1506 1356 28.30 3.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10506.1 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 9454.4 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 HF/LANL2DZ
ABC
5.34333 5.34333 5.34333

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

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
C11.08351.08351.08351.0835
H21.08351.76931.76931.7693
H31.08351.76931.76931.7693
H41.08351.76931.76931.7693
H51.08351.76931.76931.7693

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 HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.763      
2 H 0.191      
3 H 0.191      
4 H 0.191      
5 H 0.191      


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 -8.373 0.000 0.000
y 0.000 -8.373 0.000
z 0.000 0.000 -8.373
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 1.696 0.000 0.000
y 0.000 1.696 0.000
z 0.000 0.000 1.696


<r2> (average value of r2) Å2
<r2> 9.925
(<r2>)1/2 3.150