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	hartrees
Energy at 0K	-79.856263
Energy at 298.15K	-79.862170
HF Energy	-79.856263
Nuclear repulsion energy	42.164754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3025	2925	0.00
2	A_1g	1426	1378	0.00
3	A_1g	997	964	0.00
4	A_1u	308	297	0.00
5	A_2u	3026	2925	63.25
6	A_2u	1410	1363	1.61
7	E_g	3071	2969	0.00
7	E_g	3071	2969	0.00
8	E_g	1505	1455	0.00
8	E_g	1505	1455	0.00
9	E_g	1219	1179	0.00
9	E_g	1219	1179	0.00
10	E_u	3097	2994	76.39
10	E_u	3097	2994	76.39
11	E_u	1508	1458	10.27
11	E_u	1508	1458	10.27
12	E_u	828	801	4.42
12	E_u	828	801	4.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.018	1.164
H4	-0.882	-0.509	1.164
H5	0.882	-0.509	1.164
H6	0.000	-1.018	-1.164
H7	-0.882	0.509	-1.164
H8	0.882	0.509	-1.164

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5305	1.0936	1.0936	1.0936	2.1812	2.1812	2.1812
C2	1.5305		2.1812	2.1812	2.1812	1.0936	1.0936	1.0936
H3	1.0936	2.1812		1.7640	1.7640	3.0927	2.5403	2.5403
H4	1.0936	2.1812	1.7640		1.7640	2.5403	2.5403	3.0927
H5	1.0936	2.1812	1.7640	1.7640		2.5403	3.0927	2.5403
H6	2.1812	1.0936	3.0927	2.5403	2.5403		1.7640	1.7640
H7	2.1812	1.0936	2.5403	2.5403	3.0927	1.7640		1.7640
H8	2.1812	1.0936	2.5403	3.0927	2.5403	1.7640	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.364	C1	C2	H7	111.364
C1	C2	H8	111.364	C2	C1	H3	111.364
C2	C1	H4	111.364	C2	C1	H5	111.364
H3	C1	H4	107.514	H3	C1	H5	107.514
H4	C1	H5	107.514	H6	C2	H7	107.514
H6	C2	H8	107.514	H7	C2	H8	107.514

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/6-311G**

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	-0.317
2	C	-0.317
3	H	0.106
4	H	0.106
5	H	0.106
6	H	0.106
7	H	0.106
8	H	0.106

<r²>	30.885
(<r²>)^1/2	5.557

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3LYPultrafine/6-311G**

States and conformations

All results from a given calculation for C₂H₆ (Ethane)