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	hartrees
Energy at 0K	-79.798652
Energy at 298.15K	-79.804505
HF Energy	-79.798652
Nuclear repulsion energy	41.986559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2955	2955	0.00
2	A_1g	1381	1381	0.00
3	A_1g	956	956	0.00
4	A_1u	296	296	0.00
5	A_2u	2956	2956	62.44
6	A_2u	1378	1378	0.50
7	E_g	2996	2996	0.00
7	E_g	2996	2996	0.00
8	E_g	1469	1469	0.00
8	E_g	1469	1469	0.00
9	E_g	1189	1189	0.00
9	E_g	1189	1189	0.00
10	E_u	3021	3021	67.48
10	E_u	3021	3021	67.50
11	E_u	1472	1472	8.38
11	E_u	1472	1472	8.38
12	E_u	807	807	3.40
12	E_u	807	807	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.022	1.169
H4	-0.885	-0.511	1.169
H5	0.885	-0.511	1.169
H6	0.000	-1.022	-1.169
H7	-0.885	0.511	-1.169
H8	0.885	0.511	-1.169

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5391	1.0971	1.0971	1.0971	2.1911	2.1911	2.1911
C2	1.5391		2.1911	2.1911	2.1911	1.0971	1.0971	1.0971
H3	1.0971	2.1911		1.7700	1.7700	3.1048	2.5509	2.5509
H4	1.0971	2.1911	1.7700		1.7701	2.5509	2.5509	3.1048
H5	1.0971	2.1911	1.7700	1.7701		2.5509	3.1048	2.5509
H6	2.1911	1.0971	3.1048	2.5509	2.5509		1.7700	1.7700
H7	2.1911	1.0971	2.5509	2.5509	3.1048	1.7700		1.7701
H8	2.1911	1.0971	2.5509	3.1048	2.5509	1.7700	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.330	C1	C2	H7	111.330
C1	C2	H8	111.330	C2	C1	H3	111.330
C2	C1	H4	111.330	C2	C1	H5	111.330
H3	C1	H4	107.550	H3	C1	H5	107.550
H4	C1	H5	107.550	H6	C2	H7	107.550
H6	C2	H8	107.550	H7	C2	H8	107.550

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: BLYP/6-311+G(3df,2pd)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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Number	Element	Mulliken
1	C	-0.184
2	C	-0.184
3	H	0.061
4	H	0.061
5	H	0.061
6	H	0.061
7	H	0.061
8	H	0.061

<r²>	31.222
(<r²>)^1/2	5.588

All results from a given calculation for C2H6 (Ethane)

using model chemistry: BLYP/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for C₂H₆ (Ethane)