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	hartrees
Energy at 0K	-79.835337
Energy at 298.15K	-79.841244
HF Energy	-79.835337
Nuclear repulsion energy	42.361651

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	3049	3049	0.00	301.36	0.00	0.01
2	A_1g	1424	1424	0.00	0.06	0.07	0.13
3	A_1g	1021	1021	0.00	11.67	0.18	0.30
4	A_1u	306	306	0.00	0.00	0.00	0.00
5	A_2u	3048	3048	56.56	0.00	0.00	0.00
6	A_2u	1406	1406	2.06	0.00	0.00	0.00
7	E_g	3103	3103	0.00	120.30	0.75	0.86
7	E_g	3103	3103	0.00	120.28	0.75	0.86
8	E_g	1504	1504	0.00	9.07	0.75	0.86
8	E_g	1504	1504	0.00	9.07	0.75	0.86
9	E_g	1219	1219	0.00	0.06	0.75	0.86
9	E_g	1219	1219	0.00	0.06	0.75	0.86
10	E_u	3128	3128	57.77	0.00	0.00	0.00
10	E_u	3128	3128	57.77	0.00	0.00	0.00
11	E_u	1505	1505	10.77	0.00	0.00	0.00
11	E_u	1505	1505	10.77	0.00	0.00	0.00
12	E_u	823	823	4.42	0.00	0.00	0.00
12	E_u	823	823	4.42	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.760
C2	0.000	0.000	-0.760
H3	0.000	1.015	1.158
H4	-0.879	-0.508	1.158
H5	0.879	-0.508	1.158
H6	0.000	-1.015	-1.158
H7	-0.879	0.508	-1.158
H8	0.879	0.508	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5197	1.0905	1.0905	1.0905	2.1699	2.1699	2.1699
C2	1.5197		2.1699	2.1699	2.1699	1.0905	1.0905	1.0905
H3	1.0905	2.1699		1.7584	1.7584	3.0799	2.5286	2.5286
H4	1.0905	2.1699	1.7584		1.7584	2.5286	2.5286	3.0799
H5	1.0905	2.1699	1.7584	1.7584		2.5286	3.0799	2.5286
H6	2.1699	1.0905	3.0799	2.5286	2.5286		1.7584	1.7584
H7	2.1699	1.0905	2.5286	2.5286	3.0799	1.7584		1.7584
H8	2.1699	1.0905	2.5286	3.0799	2.5286	1.7584	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.409	C1	C2	H7	111.409
C1	C2	H8	111.409	C2	C1	H3	111.409
C2	C1	H4	111.409	C2	C1	H5	111.409
H3	C1	H4	107.466	H3	C1	H5	107.466
H4	C1	H5	107.466	H6	C2	H7	107.466
H6	C2	H8	107.466	H7	C2	H8	107.466

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.357
2	C	-0.357
3	H	0.119
4	H	0.119
5	H	0.119
6	H	0.119
7	H	0.119
8	H	0.119

<r²>	30.553
(<r²>)^1/2	5.527

All results from a given calculation for C2H6 (Ethane)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₆ (Ethane)