return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH4 (Methane)

using model chemistry: HF/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-40.216302
Energy at 298.15K-40.219335
HF Energy-40.216302
Nuclear repulsion energy13.540595
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/cc-pVQZ
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 3149 2860 0.00 201.34 0.00 0.00
2 E 1667 1514 0.00 7.37 0.75 0.86
2 E 1667 1514 0.00 7.37 0.75 0.86
3 T2 3247 2949 38.67 56.27 0.75 0.86
3 T2 3247 2949 38.67 56.27 0.75 0.86
3 T2 3247 2949 38.67 56.27 0.75 0.86
4 T2 1454 1321 9.32 0.02 0.75 0.86
4 T2 1454 1321 9.32 0.02 0.75 0.86
4 T2 1454 1321 9.32 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10292.2 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 9349.4 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/cc-pVQZ
ABC
5.36247 5.36247 5.36247

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.624 0.624 0.624
H3 -0.624 -0.624 0.624
H4 -0.624 0.624 -0.624
H5 0.624 -0.624 -0.624

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.08151.08151.08151.0815
H21.08151.76611.76611.7661
H31.08151.76611.76611.7661
H41.08151.76611.76611.7661
H51.08151.76611.76611.7661

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 HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.268      
2 H 0.067      
3 H 0.067      
4 H 0.067      
5 H 0.067      


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 -8.391 0.000 0.000
y 0.000 -8.391 0.000
z 0.000 0.000 -8.391
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 2.242 0.000 0.000
y 0.000 2.242 0.000
z 0.000 0.000 2.242


<r2> (average value of r2) Å2
<r2> 9.920
(<r2>)1/2 3.150