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	hartrees
Energy at 0K	-79.831010
Energy at 298.15K	-79.836903
HF Energy	-79.831010
Nuclear repulsion energy	42.312071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3035	3035	0.00
2	A_1g	1415	1415	0.00
3	A_1g	1012	1012	0.00
4	A_1u	304	304	0.00
5	A_2u	3035	3035	56.38
6	A_2u	1400	1400	1.91
7	E_g	3090	3090	0.00
7	E_g	3090	3090	0.00
8	E_g	1497	1497	0.00
8	E_g	1497	1497	0.00
9	E_g	1213	1213	0.00
9	E_g	1213	1213	0.00
10	E_u	3115	3115	57.75
10	E_u	3115	3115	57.75
11	E_u	1498	1498	10.34
11	E_u	1498	1498	10.34
12	E_u	820	820	4.46
12	E_u	820	820	4.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.016	1.159
H4	-0.880	-0.508	1.159
H5	0.880	-0.508	1.159
H6	0.000	-1.016	-1.159
H7	-0.880	0.508	-1.159
H8	0.880	0.508	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5221	1.0915	1.0915	1.0915	2.1725	2.1725	2.1725
C2	1.5221		2.1725	2.1725	2.1725	1.0915	1.0915	1.0915
H3	1.0915	2.1725		1.7602	1.7602	3.0831	2.5313	2.5313
H4	1.0915	2.1725	1.7602		1.7602	2.5313	2.5313	3.0831
H5	1.0915	2.1725	1.7602	1.7602		2.5313	3.0831	2.5313
H6	2.1725	1.0915	3.0831	2.5313	2.5313		1.7602	1.7602
H7	2.1725	1.0915	2.5313	2.5313	3.0831	1.7602		1.7602
H8	2.1725	1.0915	2.5313	3.0831	2.5313	1.7602	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.394	C1	C2	H7	111.394
C1	C2	H8	111.394	C2	C1	H3	111.394
C2	C1	H4	111.394	C2	C1	H5	111.394
H3	C1	H4	107.481	H3	C1	H5	107.481
H4	C1	H5	107.482	H6	C2	H7	107.481
H6	C2	H8	107.481	H7	C2	H8	107.482

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3PW91/6-311+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	-0.124
2	C	-0.124
3	H	0.041
4	H	0.041
5	H	0.041
6	H	0.041
7	H	0.041
8	H	0.041

<r²>	30.605
(<r²>)^1/2	5.532

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3PW91/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for C₂H₆ (Ethane)