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	hartrees
Energy at 0K	-79.848180
Energy at 298.15K	-79.854087
HF Energy	-79.848180
Nuclear repulsion energy	42.168568

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	3030	2928	0.00	241.33	0.01	0.02
2	A_1g	1438	1389	0.00	3.61	0.72	0.84
3	A_1g	1001	967	0.00	9.82	0.29	0.45
4	A_1u	308	297	0.00	0.00	0.00	0.00
5	A_2u	3030	2928	70.31	0.00	0.01	0.02
6	A_2u	1422	1374	2.68	0.00	0.00	0.00
7	E_g	3074	2971	0.00	153.53	0.75	0.86
7	E_g	3074	2971	0.00	153.53	0.75	0.86
8	E_g	1523	1471	0.00	27.21	0.75	0.86
8	E_g	1523	1471	0.00	27.21	0.75	0.86
9	E_g	1227	1186	0.00	0.99	0.75	0.86
9	E_g	1227	1186	0.00	0.99	0.75	0.86
10	E_u	3100	2996	87.04	0.00	0.00	0.00
10	E_u	3100	2996	87.05	0.00	0.00	0.00
11	E_u	1525	1474	12.27	0.00	0.00	0.00
11	E_u	1525	1474	12.27	0.00	0.00	0.00
12	E_u	831	803	4.54	0.00	0.00	0.00
12	E_u	831	803	4.54	0.00	0.00	0.00

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	1.165
H4	-0.881	-0.509	1.165
H5	0.881	-0.509	1.165
H6	0.000	-1.018	-1.165
H7	-0.881	0.509	-1.165
H8	0.881	0.509	-1.165

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5296	1.0937	1.0937	1.0937	2.1817	2.1817	2.1817
C2	1.5296		2.1817	2.1817	2.1817	1.0937	1.0937	1.0937
H3	1.0937	2.1817		1.7630	1.7630	3.0939	2.5424	2.5424
H4	1.0937	2.1817	1.7630		1.7630	2.5424	2.5424	3.0939
H5	1.0937	2.1817	1.7630	1.7630		2.5424	3.0939	2.5424
H6	2.1817	1.0937	3.0939	2.5424	2.5424		1.7630	1.7630
H7	2.1817	1.0937	2.5424	2.5424	3.0939	1.7630		1.7630
H8	2.1817	1.0937	2.5424	3.0939	2.5424	1.7630	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.459	C1	C2	H7	111.459
C1	C2	H8	111.459	C2	C1	H3	111.459
C2	C1	H4	111.459	C2	C1	H5	111.459
H3	C1	H4	107.413	H3	C1	H5	107.413
H4	C1	H5	107.413	H6	C2	H7	107.413
H6	C2	H8	107.413	H7	C2	H8	107.413

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	-0.611
2	C	-0.611
3	H	0.204
4	H	0.204
5	H	0.204
6	H	0.204
7	H	0.204
8	H	0.204

<r²>	30.924
(<r²>)^1/2	5.561

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)