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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-79.864340
Energy at 298.15K	-79.870247
HF Energy	-79.864340
Nuclear repulsion energy	42.258512

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 B3LYP/cc-pVTZ

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	3027	2926	0.00	292.27	0.01	0.01
2	A_1g	1424	1376	0.00	1.01	0.74	0.85
3	A_1g	996	962	0.00	11.06	0.23	0.37
4	A_1u	305	295	0.00	0.00	0.00	0.00
5	A_2u	3028	2927	60.59	0.00	0.00	0.00
6	A_2u	1414	1367	0.98	0.00	0.00	0.00
7	E_g	3071	2968	0.00	138.50	0.75	0.86
7	E_g	3071	2968	0.00	138.50	0.75	0.86
8	E_g	1504	1454	0.00	18.00	0.75	0.86
8	E_g	1504	1454	0.00	18.00	0.75	0.86
9	E_g	1223	1182	0.00	0.30	0.75	0.86
9	E_g	1223	1182	0.00	0.30	0.75	0.86
10	E_u	3096	2993	67.73	0.00	0.00	0.00
10	E_u	3096	2993	67.73	0.00	0.00	0.00
11	E_u	1508	1457	8.57	0.00	0.00	0.00
11	E_u	1508	1457	8.57	0.00	0.00	0.00
12	E_u	827	799	3.85	0.00	0.00	0.00
12	E_u	827	799	3.85	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16325.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15779.9 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 B3LYP/cc-pVTZ

A	B	C
2.69984	0.66717	0.66717

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.016	1.161
H4	-0.880	-0.508	1.161
H5	0.880	-0.508	1.161
H6	0.000	-1.016	-1.161
H7	-0.880	0.508	-1.161
H8	0.880	0.508	-1.161

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5273	1.0910	1.0910	1.0910	2.1763	2.1763	2.1763
C2	1.5273		2.1763	2.1763	2.1763	1.0910	1.0910	1.0910
H3	1.0910	2.1763		1.7600	1.7600	3.0856	2.5344	2.5344
H4	1.0910	2.1763	1.7600		1.7600	2.5344	2.5344	3.0856
H5	1.0910	2.1763	1.7600	1.7600		2.5344	3.0856	2.5344
H6	2.1763	1.0910	3.0856	2.5344	2.5344		1.7600	1.7600
H7	2.1763	1.0910	2.5344	2.5344	3.0856	1.7600		1.7600
H8	2.1763	1.0910	2.5344	3.0856	2.5344	1.7600	1.7600

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.352	C1	C2	H7	111.352
C1	C2	H8	111.352	C2	C1	H3	111.352
C2	C1	H4	111.352	C2	C1	H5	111.352
H3	C1	H4	107.527	H3	C1	H5	107.527
H4	C1	H5	107.527	H6	C2	H7	107.527
H6	C2	H8	107.527	H7	C2	H8	107.527

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.282
2	C	-0.282
3	H	0.094
4	H	0.094
5	H	0.094
6	H	0.094
7	H	0.094
8	H	0.094

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	-0.006	0.000	0.000	0.006

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.014	0.000	0.000
y	0.000	-15.014	0.000
z	0.000	0.000	-15.692

Traceless
	x	y	z
x	0.339	0.000	0.000
y	0.000	0.339	0.000
z	0.000	0.000	-0.678

Polar
3z²-r²	-1.355
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	3.874	0.000	0.000
y	0.000	3.874	0.000
z	0.000	0.000	4.358

<r²> (average value of r²) Å²

<r²>	30.798
(<r²>)^1/2	5.550

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-79.860126
Energy at 298.15K
HF Energy	-79.860126
Nuclear repulsion energy	42.095686

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3043	2941	0.00
2	A₁'	1440	1392	0.00
3	A₁'	992	958	0.00
4	A₁"	297i	288i	0.00
5	A₂"	3036	2935	61.80
6	A₂"	1411	1363	0.67
7	E'	3104	3000	57.09
7	E'	3104	3000	57.08
8	E'	1512	1461	9.98
8	E'	1512	1461	9.98
9	E'	899	869	2.88
9	E'	899	869	2.88
10	E"	3081	2978	0.00
10	E"	3081	2978	0.00
11	E"	1504	1453	0.00
11	E"	1504	1453	0.00
12	E"	1174	1135	0.00
12	E"	1174	1135	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16085.6 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15548.4 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 B3LYP/cc-pVTZ

A	B	C
2.72139	0.65600	0.65600

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

Geometric Data calculated at B3LYP/cc-pVTZ

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	1.012	1.175
H4	-0.877	-0.506	1.175
H5	0.877	-0.506	1.175
H6	0.000	1.012	-1.175
H7	0.877	-0.506	-1.175
H8	-0.877	-0.506	-1.175

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5412	1.0899	1.0899	1.0899	2.1931	2.1931	2.1931
C2	1.5412		2.1931	2.1931	2.1931	1.0899	1.0899	1.0899
H3	1.0899	2.1931		1.7531	1.7531	2.3499	2.9318	2.9318
H4	1.0899	2.1931	1.7531		1.7531	2.9318	2.9318	2.3499
H5	1.0899	2.1931	1.7531	1.7531		2.9318	2.3499	2.9318
H6	2.1931	1.0899	2.3499	2.9318	2.9318		1.7531	1.7531
H7	2.1931	1.0899	2.9318	2.9318	2.3499	1.7531		1.7531
H8	2.1931	1.0899	2.9318	2.3499	2.9318	1.7531	1.7531

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.776	C1	C2	H7	111.776
C1	C2	H8	111.776	C2	C1	H3	111.776
C2	C1	H4	111.776	C2	C1	H5	111.776
H3	C1	H4	107.071	H3	C1	H5	107.071
H4	C1	H5	107.071	H6	C2	H7	107.071
H6	C2	H8	107.071	H7	C2	H8	107.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.290
2	C	-0.290
3	H	0.097
4	H	0.097
5	H	0.097
6	H	0.097
7	H	0.097
8	H	0.097

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	-15.000	0.000	0.000
y	0.000	-15.000	0.000
z	0.000	0.000	-15.673

Traceless
	x	y	z
x	0.337	0.000	0.000
y	0.000	0.337	0.000
z	0.000	0.000	-0.673

Polar
3z²-r²	-1.346
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	3.832	0.000	0.000
y	0.000	3.832	0.000
z	0.000	0.000	4.317

<r²> (average value of r²) Å²

<r²>	31.065
(<r²>)^1/2	5.574

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)