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	hartrees
Energy at 0K	-79.832999
Energy at 298.15K	-79.838898
HF Energy	-79.832999
Nuclear repulsion energy	42.307049

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	3034	2928	0.00	352.33	0.00	0.01
2	A_1g	1415	1365	0.00	0.04	0.11	0.19
3	A_1g	1012	976	0.00	11.24	0.17	0.30
4	A_1u	302	292	0.00	0.00	0.00	0.00
5	A_2u	3035	2929	57.95	0.00	0.00	0.00
6	A_2u	1399	1351	1.47	0.00	0.00	0.00
7	E_g	3087	2979	0.00	123.99	0.75	0.86
7	E_g	3087	2979	0.00	124.02	0.75	0.86
8	E_g	1495	1443	0.00	8.51	0.75	0.86
8	E_g	1495	1443	0.00	8.51	0.75	0.86
9	E_g	1215	1172	0.00	0.07	0.75	0.86
9	E_g	1215	1172	0.00	0.07	0.75	0.86
10	E_u	3112	3003	57.77	0.00	0.00	0.00
10	E_u	3112	3003	57.77	0.00	0.00	0.00
11	E_u	1497	1444	9.75	0.00	0.00	0.00
11	E_u	1497	1444	9.75	0.00	0.00	0.00
12	E_u	821	792	4.36	0.00	0.00	0.00
12	E_u	821	792	4.36	0.00	0.00	0.00

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	1.160
H4	-0.880	-0.508	1.160
H5	0.880	-0.508	1.160
H6	0.000	-1.016	-1.160
H7	-0.880	0.508	-1.160
H8	0.880	0.508	-1.160

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5218	1.0918	1.0918	1.0918	2.1728	2.1728	2.1728
C2	1.5218		2.1728	2.1728	2.1728	1.0918	1.0918	1.0918
H3	1.0918	2.1728		1.7605	1.7605	3.0839	2.5320	2.5320
H4	1.0918	2.1728	1.7605		1.7605	2.5320	2.5320	3.0839
H5	1.0918	2.1728	1.7605	1.7605		2.5320	3.0839	2.5320
H6	2.1728	1.0918	3.0839	2.5320	2.5320		1.7605	1.7605
H7	2.1728	1.0918	2.5320	2.5320	3.0839	1.7605		1.7605
H8	2.1728	1.0918	2.5320	3.0839	2.5320	1.7605	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.414	C1	C2	H7	111.414
C1	C2	H8	111.414	C2	C1	H3	111.414
C2	C1	H4	111.414	C2	C1	H5	111.414
H3	C1	H4	107.461	H3	C1	H5	107.461
H4	C1	H5	107.461	H6	C2	H7	107.461
H6	C2	H8	107.461	H7	C2	H8	107.461

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3PW91/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	-0.626
2	C	-0.626
3	H	0.209
4	H	0.209
5	H	0.209
6	H	0.209
7	H	0.209
8	H	0.209

<r²>	30.615
(<r²>)^1/2	5.533

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)