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	hartrees
Energy at 0K	-79.800555
Energy at 298.15K	-79.806413
HF Energy	-79.800555
Nuclear repulsion energy	41.990400

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	2954	2944	0.00	370.57	0.00	0.01
2	A_1g	1381	1377	0.00	0.07	0.00	0.00
3	A_1g	957	954	0.00	12.11	0.19	0.31
4	A_1u	293	292	0.00	0.00	0.00	0.00
5	A_2u	2956	2946	64.15	0.00	0.00	0.00
6	A_2u	1378	1374	0.31	0.00	0.00	0.00
7	E_g	2992	2982	0.00	135.68	0.75	0.86
7	E_g	2992	2982	0.00	135.67	0.75	0.86
8	E_g	1467	1462	0.00	8.65	0.75	0.86
8	E_g	1467	1462	0.00	8.65	0.75	0.86
9	E_g	1190	1186	0.00	0.12	0.75	0.86
9	E_g	1190	1186	0.00	0.12	0.75	0.86
10	E_u	3017	3007	68.20	0.00	0.00	0.00
10	E_u	3017	3007	68.20	0.00	0.00	0.00
11	E_u	1470	1465	7.81	0.00	0.00	0.00
11	E_u	1470	1465	7.81	0.00	0.00	0.00
12	E_u	807	804	3.32	0.00	0.00	0.00
12	E_u	807	804	3.32	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.022	1.169
H4	-0.885	-0.511	1.169
H5	0.885	-0.511	1.169
H6	0.000	-1.022	-1.169
H7	-0.885	0.511	-1.169
H8	0.885	0.511	-1.169

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5381	1.0974	1.0974	1.0974	2.1909	2.1909	2.1909
C2	1.5381		2.1909	2.1909	2.1909	1.0974	1.0974	1.0974
H3	1.0974	2.1909		1.7701	1.7701	3.1053	2.5514	2.5514
H4	1.0974	2.1909	1.7701		1.7701	2.5514	2.5514	3.1053
H5	1.0974	2.1909	1.7701	1.7701		2.5514	3.1053	2.5514
H6	2.1909	1.0974	3.1053	2.5514	2.5514		1.7701	1.7701
H7	2.1909	1.0974	2.5514	2.5514	3.1053	1.7701		1.7701
H8	2.1909	1.0974	2.5514	3.1053	2.5514	1.7701	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.368	C1	C2	H7	111.368
C1	C2	H8	111.368	C2	C1	H3	111.368
C2	C1	H4	111.368	C2	C1	H5	111.368
H3	C1	H4	107.510	H3	C1	H5	107.510
H4	C1	H5	107.510	H6	C2	H7	107.510
H6	C2	H8	107.510	H7	C2	H8	107.510

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.521
2	C	-0.521
3	H	0.174
4	H	0.174
5	H	0.174
6	H	0.174
7	H	0.174
8	H	0.174

<r²>	31.225
(<r²>)^1/2	5.588

All results from a given calculation for C2H6 (Ethane)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)