CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1g
1	2	no	D3H	¹A₁^'

Conformer 1 (D3D)

Jump to S1C2

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-79.755406
Energy at 298.15K	-79.761341
HF Energy	-79.755406
Nuclear repulsion energy	42.175177

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3083	3083	0.00	219.61	0.01	0.03
2	A_1g	1471	1471	0.00	8.62	0.74	0.85
3	A_1g	1039	1039	0.00	10.60	0.30	0.46
4	A_1u	305	305	0.00	0.00	0.00	0.00
5	A_2u	3084	3084	51.10	0.00	0.00	0.00
6	A_2u	1468	1468	7.11	0.00	0.00	0.00
7	E_g	3147	3147	0.00	134.98	0.75	0.86
7	E_g	3147	3147	0.00	134.73	0.75	0.86
8	E_g	1554	1554	0.00	47.61	0.75	0.86
8	E_g	1554	1554	0.00	47.59	0.75	0.86
9	E_g	1257	1257	0.00	4.73	0.75	0.86
9	E_g	1257	1257	0.00	4.70	0.75	0.86
10	E_u	3172	3172	62.75	0.00	0.00	0.00
10	E_u	3172	3172	62.76	0.00	0.00	0.00
11	E_u	1558	1558	13.58	0.00	0.00	0.00
11	E_u	1558	1558	13.58	0.00	0.00	0.00
12	E_u	858	858	7.43	0.00	0.00	0.00
12	E_u	858	858	7.43	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16769.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16769.9 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/6-31G

A	B	C
2.68060	0.66539	0.66539

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.020	1.160
H4	-0.883	-0.510	1.160
H5	0.883	-0.510	1.160
H6	0.000	-1.020	-1.160
H7	-0.883	0.510	-1.160
H8	0.883	0.510	-1.160

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5302	1.0937	1.0937	1.0937	2.1788	2.1788	2.1788
C2	1.5302		2.1788	2.1788	2.1788	1.0937	1.0937	1.0937
H3	1.0937	2.1788		1.7663	1.7663	3.0895	2.5348	2.5348
H4	1.0937	2.1788	1.7663		1.7663	2.5348	2.5348	3.0895
H5	1.0937	2.1788	1.7663	1.7663		2.5348	3.0895	2.5348
H6	2.1788	1.0937	3.0895	2.5348	2.5348		1.7663	1.7663
H7	2.1788	1.0937	2.5348	2.5348	3.0895	1.7663		1.7663
H8	2.1788	1.0937	2.5348	3.0895	2.5348	1.7663	1.7663

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.183	C1	C2	H7	111.183
C1	C2	H8	111.183	C2	C1	H3	111.183
C2	C1	H4	111.183	C2	C1	H5	111.183
H3	C1	H4	107.707	H3	C1	H5	107.707
H4	C1	H5	107.707	H6	C2	H7	107.707
H6	C2	H8	107.707	H7	C2	H8	107.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.447
2	C	-0.447
3	H	0.149
4	H	0.149
5	H	0.149
6	H	0.149
7	H	0.149
8	H	0.149

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
	x	y	z
x	-14.838	0.000	0.000
y	0.000	-14.838	0.000
z	0.000	0.000	-15.253

Traceless
	x	y	z
x	0.208	0.000	0.000
y	0.000	0.208	0.000
z	0.000	0.000	-0.416

Polar
3z²-r²	-0.832
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.298	0.000	0.000
y	0.000	3.304	0.003
z	0.000	0.003	3.445

<r²> (average value of r²) Å²

<r²>	30.697
(<r²>)^1/2	5.540

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-79.751206
Energy at 298.15K
HF Energy	-79.751206
Nuclear repulsion energy	42.025658

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3086	3086	0.00
2	A₁'	1492	1492	0.00
3	A₁'	1032	1032	0.00
4	A₁"	305i	305i	0.00
5	A₂"	3079	3079	53.04
6	A₂"	1463	1463	7.29
7	E'	3166	3166	49.48
7	E'	3166	3166	49.70
8	E'	1563	1563	15.67
8	E'	1563	1563	15.52
9	E'	928	928	7.89
9	E'	928	928	7.95
10	E"	3146	3146	0.00
10	E"	3146	3146	0.00
11	E"	1550	1550	0.00
11	E"	1550	1550	0.00
12	E"	1211	1211	0.00
12	E"	1210	1210	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16486.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16486.9 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/6-31G

A	B	C
2.70141	0.65510	0.65510

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.016	1.174
H4	-0.880	-0.508	1.174
H5	0.880	-0.508	1.174
H6	0.000	1.016	-1.174
H7	0.880	-0.508	-1.174
H8	-0.880	-0.508	-1.174

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5426	1.0928	1.0928	1.0928	2.1946	2.1946	2.1946
C2	1.5426		2.1946	2.1946	2.1946	1.0928	1.0928	1.0928
H3	1.0928	2.1946		1.7595	1.7595	2.3480	2.9341	2.9341
H4	1.0928	2.1946	1.7595		1.7595	2.9341	2.9341	2.3480
H5	1.0928	2.1946	1.7595	1.7595		2.9341	2.3480	2.9341
H6	2.1946	1.0928	2.3480	2.9341	2.9341		1.7595	1.7595
H7	2.1946	1.0928	2.9341	2.9341	2.3480	1.7595		1.7595
H8	2.1946	1.0928	2.9341	2.3480	2.9341	1.7595	1.7595

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.624	C1	C2	H7	111.624
C1	C2	H8	111.624	C2	C1	H3	111.624
C2	C1	H4	111.624	C2	C1	H5	111.624
H3	C1	H4	107.235	H3	C1	H5	107.235
H4	C1	H5	107.235	H6	C2	H7	107.235
H6	C2	H8	107.235	H7	C2	H8	107.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.456
2	C	-0.456
3	H	0.152
4	H	0.152
5	H	0.152
6	H	0.152
7	H	0.152
8	H	0.152

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
	x	y	z
x	-14.815	0.000	0.000
y	0.000	-14.815	0.000
z	0.000	0.000	-15.173

Traceless
	x	y	z
x	0.179	0.000	0.000
y	0.000	0.179	0.000
z	0.000	0.000	-0.358

Polar
3z²-r²	-0.717
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.215	0.000	0.000
y	0.000	3.207	0.000
z	0.000	0.000	3.362

<r²> (average value of r²) Å²

<r²>	30.929
(<r²>)^1/2	5.561

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H6 (Ethane)

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)