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 BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-79.771045
Energy at 298.15K	-79.776906
HF Energy	-79.771045
Nuclear repulsion energy	41.863240

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 BLYP/6-31G(2df,p)

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	2960	2944	0.00	211.10	0.01	0.01
2	A_1g	1382	1374	0.00	7.49	0.68	0.81
3	A_1g	969	963	0.00	8.54	0.27	0.43
4	A_1u	303	301	0.00	0.00	0.00	0.00
5	A_2u	2963	2947	58.74	0.00	0.00	0.00
6	A_2u	1374	1367	0.18	0.00	0.00	0.00
7	E_g	3008	2991	0.00	127.85	0.75	0.86
7	E_g	3008	2991	0.00	127.85	0.75	0.86
8	E_g	1466	1458	0.00	33.18	0.75	0.86
8	E_g	1466	1458	0.00	33.18	0.75	0.86
9	E_g	1189	1183	0.00	2.25	0.75	0.86
9	E_g	1189	1183	0.00	2.25	0.75	0.86
10	E_u	3033	3017	68.59	0.00	0.00	0.00
10	E_u	3033	3017	68.59	0.00	0.00	0.00
11	E_u	1472	1464	4.62	0.00	0.00	0.00
11	E_u	1472	1464	4.61	0.00	0.00	0.00
12	E_u	804	799	3.59	0.00	0.00	0.00
12	E_u	804	799	3.59	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15947.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15859.9 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 BLYP/6-31G(2df,p)

A	B	C
2.64925	0.65500	0.65500

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.026	1.172
H4	-0.888	-0.513	1.172
H5	0.888	-0.513	1.172
H6	0.000	-1.026	-1.172
H7	-0.888	0.513	-1.172
H8	0.888	0.513	-1.172

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5408	1.1018	1.1018	1.1018	2.1970	2.1970	2.1970
C2	1.5408		2.1970	2.1970	2.1970	1.1018	1.1018	1.1018
H3	1.1018	2.1970		1.7768	1.7768	3.1156	2.5593	2.5593
H4	1.1018	2.1970	1.7768		1.7768	2.5593	2.5593	3.1156
H5	1.1018	2.1970	1.7768	1.7768		2.5593	3.1156	2.5593
H6	2.1970	1.1018	3.1156	2.5593	2.5593		1.7768	1.7768
H7	2.1970	1.1018	2.5593	2.5593	3.1156	1.7768		1.7768
H8	2.1970	1.1018	2.5593	3.1156	2.5593	1.7768	1.7768

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.398	C1	C2	H7	111.398
C1	C2	H8	111.398	C2	C1	H3	111.398
C2	C1	H4	111.398	C2	C1	H5	111.398
H3	C1	H4	107.477	H3	C1	H5	107.477
H4	C1	H5	107.477	H6	C2	H7	107.477
H6	C2	H8	107.477	H7	C2	H8	107.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.302
2	C	-0.302
3	H	0.101
4	H	0.101
5	H	0.101
6	H	0.101
7	H	0.101
8	H	0.101

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	-14.743	0.000	0.000
y	0.000	-14.743	0.000
z	0.000	0.000	-15.267

Traceless
	x	y	z
x	0.262	0.000	0.000
y	0.000	0.262	0.000
z	0.000	0.000	-0.525

Polar
3z²-r²	-1.049
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	3.506	0.000	0.000
y	0.000	3.506	0.000
z	0.000	0.000	3.858

<r²> (average value of r²) Å²

<r²>	31.000
(<r²>)^1/2	5.568

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-79.766804
Energy at 298.15K
HF Energy	-79.766804
Nuclear repulsion energy	41.694286

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2978	2961	0.00
2	A₁'	1400	1392	0.00
3	A₁'	963	958	0.00
4	A₁"	296i	294i	0.00
5	A₂"	2972	2956	60.15
6	A₂"	1371	1363	0.39
7	E'	3042	3026	57.36
7	E'	3042	3026	57.36
8	E'	1474	1466	5.69
8	E'	1474	1466	5.69
9	E'	876	871	2.88
9	E'	876	871	2.88
10	E"	3020	3003	0.00
10	E"	3020	3003	0.00
11	E"	1468	1460	0.00
11	E"	1468	1460	0.00
12	E"	1142	1136	0.00
12	E"	1142	1136	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15715.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15628.6 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 BLYP/6-31G(2df,p)

A	B	C
2.67110	0.64350	0.64350

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
H3	0.000	1.022	1.187
H4	-0.885	-0.511	1.187
H5	0.885	-0.511	1.187
H6	0.000	1.022	-1.187
H7	0.885	-0.511	-1.187
H8	-0.885	-0.511	-1.187

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5557	1.1005	1.1005	1.1005	2.2145	2.2145	2.2145
C2	1.5557		2.2145	2.2145	2.2145	1.1005	1.1005	1.1005
H3	1.1005	2.2145		1.7695	1.7695	2.3739	2.9608	2.9608
H4	1.1005	2.2145	1.7695		1.7695	2.9608	2.9608	2.3739
H5	1.1005	2.2145	1.7695	1.7695		2.9608	2.3739	2.9608
H6	2.2145	1.1005	2.3739	2.9608	2.9608		1.7695	1.7695
H7	2.2145	1.1005	2.9608	2.9608	2.3739	1.7695		1.7695
H8	2.2145	1.1005	2.9608	2.3739	2.9608	1.7695	1.7695

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.822	C1	C2	H7	111.822
C1	C2	H8	111.822	C2	C1	H3	111.822
C2	C1	H4	111.822	C2	C1	H5	111.822
H3	C1	H4	107.021	H3	C1	H5	107.021
H4	C1	H5	107.021	H6	C2	H7	107.021
H6	C2	H8	107.021	H7	C2	H8	107.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	C	-0.310
3	H	0.103
4	H	0.103
5	H	0.103
6	H	0.103
7	H	0.103
8	H	0.103

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	-14.720	0.000	0.000
y	0.000	-14.720	0.000
z	0.000	0.000	-15.242

Traceless
	x	y	z
x	0.261	0.000	0.000
y	0.000	0.261	0.000
z	0.000	0.000	-0.523

Polar
3z²-r²	-1.045
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	3.449	0.000	0.000
y	0.000	3.449	0.000
z	0.000	0.000	3.824

<r²> (average value of r²) Å²

<r²>	31.279
(<r²>)^1/2	5.593

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)