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	hartrees
Energy at 0K	-79.715600
Energy at 298.15K	-79.721467
HF Energy	-79.715600
Nuclear repulsion energy	41.999454

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	2969	2938	0.00	247.07	0.01	0.01
2	A_1g	1389	1374	0.00	4.90	0.75	0.86
3	A_1g	996	986	0.00	8.04	0.28	0.44
4	A_1u	304	301	0.00	0.00	0.00	0.00
5	A_2u	2970	2939	68.69	0.00	0.00	0.00
6	A_2u	1371	1357	3.46	0.00	0.00	0.00
7	E_g	3021	2990	0.00	152.32	0.75	0.86
7	E_g	3021	2990	0.00	152.31	0.75	0.86
8	E_g	1476	1461	0.00	27.66	0.75	0.86
8	E_g	1476	1461	0.00	27.66	0.75	0.86
9	E_g	1186	1173	0.00	0.77	0.75	0.86
9	E_g	1186	1173	0.00	0.77	0.75	0.86
10	E_u	3047	3015	76.15	0.00	0.00	0.00
10	E_u	3047	3015	76.15	0.00	0.00	0.00
11	E_u	1477	1462	13.78	0.00	0.00	0.00
11	E_u	1477	1462	13.78	0.00	0.00	0.00
12	E_u	806	797	5.90	0.00	0.00	0.00
12	E_u	806	797	5.90	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.024	1.170
H4	-0.887	-0.512	1.170
H5	0.887	-0.512	1.170
H6	0.000	-1.024	-1.170
H7	-0.887	0.512	-1.170
H8	0.887	0.512	-1.170

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5295	1.1014	1.1014	1.1014	2.1887	2.1887	2.1887
C2	1.5295		2.1887	2.1887	2.1887	1.1014	1.1014	1.1014
H3	1.1014	2.1887		1.7742	1.7742	3.1093	2.5535	2.5535
H4	1.1014	2.1887	1.7742		1.7742	2.5535	2.5535	3.1093
H5	1.1014	2.1887	1.7742	1.7742		2.5535	3.1093	2.5535
H6	2.1887	1.1014	3.1093	2.5535	2.5535		1.7742	1.7742
H7	2.1887	1.1014	2.5535	2.5535	3.1093	1.7742		1.7742
H8	2.1887	1.1014	2.5535	3.1093	2.5535	1.7742	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.561	C1	C2	H7	111.561
C1	C2	H8	111.561	C2	C1	H3	111.561
C2	C1	H4	111.561	C2	C1	H5	111.561
H3	C1	H4	107.303	H3	C1	H5	107.303
H4	C1	H5	107.303	H6	C2	H7	107.303
H6	C2	H8	107.303	H7	C2	H8	107.303

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.641
2	C	-0.641
3	H	0.214
4	H	0.214
5	H	0.214
6	H	0.214
7	H	0.214
8	H	0.214

<r²>	31.056
(<r²>)^1/2	5.573

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)