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	hartrees
Energy at 0K	-79.838694
Energy at 298.15K	-79.844597
HF Energy	-79.838694
Nuclear repulsion energy	42.141239

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	3035	2929	0.00	208.79	0.01	0.02
2	A_1g	1422	1372	0.00	5.60	0.72	0.84
3	A_1g	1003	968	0.00	9.41	0.27	0.43
4	A_1u	311	300	0.00	0.00	0.00	0.00
5	A_2u	3036	2930	55.12	0.00	0.00	0.00
6	A_2u	1408	1359	0.02	0.00	0.00	0.00
7	E_g	3088	2979	0.00	126.58	0.75	0.86
7	E_g	3088	2979	0.00	126.58	0.75	0.86
8	E_g	1502	1450	0.00	31.38	0.75	0.86
8	E_g	1502	1450	0.00	31.38	0.75	0.86
9	E_g	1222	1179	0.00	2.05	0.75	0.86
9	E_g	1222	1179	0.00	2.05	0.75	0.86
10	E_u	3113	3004	63.36	0.00	0.00	0.00
10	E_u	3113	3004	63.36	0.00	0.00	0.00
11	E_u	1507	1455	5.79	0.00	0.00	0.00
11	E_u	1507	1455	5.79	0.00	0.00	0.00
12	E_u	823	794	3.87	0.00	0.00	0.00
12	E_u	823	794	3.87	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	1.020	1.164
H4	-0.883	-0.510	1.164
H5	0.883	-0.510	1.164
H6	0.000	-1.020	-1.164
H7	-0.883	0.510	-1.164
H8	0.883	0.510	-1.164

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5302	1.0948	1.0948	1.0948	2.1819	2.1819	2.1819
C2	1.5302		2.1819	2.1819	2.1819	1.0948	1.0948	1.0948
H3	1.0948	2.1819		1.7660	1.7660	3.0947	2.5413	2.5413
H4	1.0948	2.1819	1.7660		1.7660	2.5413	2.5413	3.0947
H5	1.0948	2.1819	1.7660	1.7660		2.5413	3.0947	2.5413
H6	2.1819	1.0948	3.0947	2.5413	2.5413		1.7660	1.7660
H7	2.1819	1.0948	2.5413	2.5413	3.0947	1.7660		1.7660
H8	2.1819	1.0948	2.5413	3.0947	2.5413	1.7660	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.362	C1	C2	H7	111.362
C1	C2	H8	111.362	C2	C1	H3	111.362
C2	C1	H4	111.362	C2	C1	H5	111.362
H3	C1	H4	107.516	H3	C1	H5	107.516
H4	C1	H5	107.516	H6	C2	H7	107.516
H6	C2	H8	107.516	H7	C2	H8	107.516

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.346
2	C	-0.346
3	H	0.115
4	H	0.115
5	H	0.115
6	H	0.115
7	H	0.115
8	H	0.115

<r²>	30.658
(<r²>)^1/2	5.537

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₆ (Ethane)