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	hartrees
Energy at 0K	-79.258739
Energy at 298.15K	-79.264740
HF Energy	-79.258739
Nuclear repulsion energy	42.459057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3157	2860	0.00
2	A_1g	1549	1403	0.00
3	A_1g	1049	951	0.00
4	A_1u	328	297	0.00
5	A_2u	3150	2853	71.22
6	A_2u	1522	1379	0.47
7	E_g	3193	2893	0.00
7	E_g	3193	2893	0.00
8	E_g	1615	1463	0.00
8	E_g	1615	1463	0.00
9	E_g	1323	1199	0.00
9	E_g	1323	1199	0.00
10	E_u	3221	2918	97.06
10	E_u	3221	2918	97.06
11	E_u	1619	1467	7.83
11	E_u	1619	1467	7.83
12	E_u	881	798	2.37
12	E_u	881	798	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.010	1.154
H4	-0.875	-0.505	1.154
H5	0.875	-0.505	1.154
H6	0.000	-1.010	-1.154
H7	-0.875	0.505	-1.154
H8	0.875	0.505	-1.154

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5246	1.0838	1.0838	1.0838	2.1664	2.1664	2.1664
C2	1.5246		2.1664	2.1664	2.1664	1.0838	1.0838	1.0838
H3	1.0838	2.1664		1.7502	1.7502	3.0678	2.5196	2.5196
H4	1.0838	2.1664	1.7502		1.7502	2.5196	2.5196	3.0678
H5	1.0838	2.1664	1.7502	1.7502		2.5196	3.0678	2.5196
H6	2.1664	1.0838	3.0678	2.5196	2.5196		1.7502	1.7502
H7	2.1664	1.0838	2.5196	2.5196	3.0678	1.7502		1.7502
H8	2.1664	1.0838	2.5196	3.0678	2.5196	1.7502	1.7502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.190	C1	C2	H7	111.190
C1	C2	H8	111.190	C2	C1	H3	111.190
C2	C1	H4	111.190	C2	C1	H5	111.190
H3	C1	H4	107.699	H3	C1	H5	107.699
H4	C1	H5	107.699	H6	C2	H7	107.699
H6	C2	H8	107.699	H7	C2	H8	107.699

All results from a given calculation for C₂H₆ (Ethane)

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

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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Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	H	0.021
4	H	0.021
5	H	0.021
6	H	0.021
7	H	0.021
8	H	0.021

<r²>	30.543
(<r²>)^1/2	5.527

All results from a given calculation for C2H6 (Ethane)

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

States and conformations

All results from a given calculation for C₂H₆ (Ethane)