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All results from a given calculation for CH4 (Methane)

using model chemistry: HSEh1PBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-40.460364
Energy at 298.15K-40.463369
HF Energy-40.460364
Nuclear repulsion energy13.333150
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 HSEh1PBE/cc-pVDZ
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 3050 2934 0.00 150.73 0.00 0.00
2 E 1532 1473 0.00 20.80 0.75 0.86
2 E 1532 1473 0.00 20.80 0.75 0.86
3 T2 3190 3069 15.77 62.19 0.75 0.86
3 T2 3190 3069 15.77 62.19 0.75 0.86
3 T2 3190 3069 15.77 62.19 0.75 0.86
4 T2 1304 1254 14.99 1.04 0.75 0.86
4 T2 1304 1254 14.99 1.04 0.75 0.86
4 T2 1304 1254 14.99 1.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9797.9 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 9424.6 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 HSEh1PBE/cc-pVDZ
ABC
5.19942 5.19942 5.19942

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.634 0.634 0.634
H3 -0.634 -0.634 0.634
H4 -0.634 0.634 -0.634
H5 0.634 -0.634 -0.634

Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5
C11.09841.09841.09841.0984
H21.09841.79361.79361.7936
H31.09841.79361.79361.7936
H41.09841.79361.79361.7936
H51.09841.79361.79361.7936

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 HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.209      
2 H 0.052      
3 H 0.052      
4 H 0.052      
5 H 0.052      


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 -8.271 0.000 0.000
y 0.000 -8.271 0.000
z 0.000 0.000 -8.271
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 1.975 0.000 0.000
y 0.000 1.975 0.000
z 0.000 0.000 1.975


<r2> (average value of r2) Å2
<r2> 9.991
(<r2>)1/2 3.161