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	hartrees
Energy at 0K	-79.836749
Energy at 298.15K	-79.842642
HF Energy	-79.836749
Nuclear repulsion energy	42.047423

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	3029	3029	0.00	361.48	0.00	0.01
2	A_1g	1401	1401	0.00	0.00	0.68	0.81
3	A_1g	1005	1005	0.00	12.92	0.18	0.31
4	A_1u	305	305	0.00	0.00	0.00	0.00
5	A_2u	3030	3030	63.33	0.00	0.00	0.00
6	A_2u	1377	1377	0.88	0.00	0.00	0.00
7	E_g	3084	3084	0.00	130.90	0.75	0.86
7	E_g	3084	3084	0.00	130.90	0.75	0.86
8	E_g	1474	1474	0.00	9.09	0.75	0.86
8	E_g	1474	1474	0.00	9.06	0.75	0.86
9	E_g	1204	1204	0.00	0.09	0.75	0.86
9	E_g	1204	1204	0.00	0.08	0.75	0.86
10	E_u	3107	3107	69.32	0.00	0.00	0.00
10	E_u	3107	3107	69.32	0.00	0.00	0.00
11	E_u	1477	1477	8.74	0.00	0.00	0.00
11	E_u	1477	1477	8.74	0.00	0.00	0.00
12	E_u	814	814	3.52	0.00	0.00	0.00
12	E_u	814	814	3.52	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
H3	0.000	1.024	1.165
H4	-0.887	-0.512	1.165
H5	0.887	-0.512	1.165
H6	0.000	-1.024	-1.165
H7	-0.887	0.512	-1.165
H8	0.887	0.512	-1.165

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5312	1.0989	1.0989	1.0989	2.1850	2.1850	2.1850
C2	1.5312		2.1850	2.1850	2.1850	1.0989	1.0989	1.0989
H3	1.0989	2.1850		1.7733	1.7733	3.1014	2.5444	2.5444
H4	1.0989	2.1850	1.7733		1.7733	2.5444	2.5444	3.1014
H5	1.0989	2.1850	1.7733	1.7733		2.5444	3.1014	2.5444
H6	2.1850	1.0989	3.1014	2.5444	2.5444		1.7733	1.7733
H7	2.1850	1.0989	2.5444	2.5444	3.1014	1.7733		1.7733
H8	2.1850	1.0989	2.5444	3.1014	2.5444	1.7733	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.295	C1	C2	H7	111.295
C1	C2	H8	111.295	C2	C1	H3	111.295
C2	C1	H4	111.295	C2	C1	H5	111.295
H3	C1	H4	107.588	H3	C1	H5	107.588
H4	C1	H5	107.588	H6	C2	H7	107.588
H6	C2	H8	107.588	H7	C2	H8	107.588

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYP/daug-cc-pVDZ

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	1.276
2	C	1.276
3	H	-0.425
4	H	-0.425
5	H	-0.425
6	H	-0.425
7	H	-0.425
8	H	-0.425

<r²>	31.055
(<r²>)^1/2	5.573

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)