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	hartrees
Energy at 0K	-79.756114
Energy at 298.15K	-79.762015
HF Energy	-79.756114
Nuclear repulsion energy	42.349375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3045	3045	0.00
2	A_1g	1416	1416	0.00
3	A_1g	1024	1024	0.00
4	A_1u	305	305	0.00
5	A_2u	3045	3045	55.85
6	A_2u	1398	1398	1.88
7	E_g	3101	3101	0.00
7	E_g	3101	3101	0.00
8	E_g	1495	1495	0.00
8	E_g	1495	1495	0.00
9	E_g	1215	1215	0.00
9	E_g	1215	1215	0.00
10	E_u	3126	3126	54.61
10	E_u	3126	3126	54.61
11	E_u	1496	1496	10.35
11	E_u	1496	1496	10.35
12	E_u	820	820	4.50
12	E_u	820	820	4.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.759
C2	0.000	0.000	-0.759
H3	0.000	1.016	1.158
H4	-0.880	-0.508	1.158
H5	0.880	-0.508	1.158
H6	0.000	-1.016	-1.158
H7	-0.880	0.508	-1.158
H8	0.880	0.508	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5188	1.0915	1.0915	1.0915	2.1701	2.1701	2.1701
C2	1.5188		2.1701	2.1701	2.1701	1.0915	1.0915	1.0915
H3	1.0915	2.1701		1.7599	1.7599	3.0813	2.5292	2.5292
H4	1.0915	2.1701	1.7599		1.7599	2.5292	2.5292	3.0813
H5	1.0915	2.1701	1.7599	1.7599		2.5292	3.0813	2.5292
H6	2.1701	1.0915	3.0813	2.5292	2.5292		1.7599	1.7599
H7	2.1701	1.0915	2.5292	2.5292	3.0813	1.7599		1.7599
H8	2.1701	1.0915	2.5292	3.0813	2.5292	1.7599	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.422	C1	C2	H7	111.422
C1	C2	H8	111.422	C2	C1	H3	111.422
C2	C1	H4	111.422	C2	C1	H5	111.422
H3	C1	H4	107.452	H3	C1	H5	107.452
H4	C1	H5	107.452	H6	C2	H7	107.452
H6	C2	H8	107.452	H7	C2	H8	107.452

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBE1PBE/aug-cc-pVQZ

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	-0.859
2	C	-0.859
3	H	0.286
4	H	0.286
5	H	0.286
6	H	0.286
7	H	0.286
8	H	0.286

<r²>	30.585
(<r²>)^1/2	5.530

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBE1PBE/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)