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	hartrees
Energy at 0K	-14.825559
Energy at 298.15K	-14.831368
HF Energy	-14.825559
Nuclear repulsion energy	26.064943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2964	2947	0.00
2	A_1g	1380	1373	0.00
3	A_1g	960	955	0.00
4	A_1u	289	287	0.00
5	A_2u	2963	2947	73.95
6	A_2u	1354	1347	1.83
7	E_g	3008	2991	0.00
7	E_g	3008	2991	0.00
8	E_g	1463	1455	0.00
8	E_g	1463	1455	0.00
9	E_g	1171	1164	0.00
9	E_g	1171	1164	0.00
10	E_u	3035	3018	120.65
10	E_u	3035	3018	120.68
11	E_u	1469	1461	12.45
11	E_u	1469	1461	12.44
12	E_u	786	781	9.19
12	E_u	786	781	9.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.781
C2	0.000	0.000	-0.781
H3	0.000	1.037	1.183
H4	-0.898	-0.518	1.183
H5	0.898	-0.518	1.183
H6	0.000	-1.037	-1.183
H7	-0.898	0.518	-1.183
H8	0.898	0.518	-1.183

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5616	1.1119	1.1119	1.1119	2.2206	2.2206	2.2206
C2	1.5616		2.2206	2.2206	2.2206	1.1119	1.1119	1.1119
H3	1.1119	2.2206		1.7956	1.7956	3.1458	2.5830	2.5830
H4	1.1119	2.2206	1.7956		1.7956	2.5830	2.5830	3.1458
H5	1.1119	2.2206	1.7956	1.7956		2.5830	3.1458	2.5830
H6	2.2206	1.1119	3.1458	2.5830	2.5830		1.7956	1.7956
H7	2.2206	1.1119	2.5830	2.5830	3.1458	1.7956		1.7956
H8	2.2206	1.1119	2.5830	3.1458	2.5830	1.7956	1.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.201	C1	C2	H7	111.201
C1	C2	H8	111.201	C2	C1	H3	111.201
C2	C1	H4	111.201	C2	C1	H5	111.201
H3	C1	H4	107.687	H3	C1	H5	107.687
H4	C1	H5	107.687	H6	C2	H7	107.687
H6	C2	H8	107.687	H7	C2	H8	107.687

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: BLYP/CEP-31G*

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	-0.449
2	C	-0.449
3	H	0.150
4	H	0.150
5	H	0.150
6	H	0.150
7	H	0.150
8	H	0.150

<r²>	28.917
(<r²>)^1/2	5.377

All results from a given calculation for C2H6 (Ethane)

using model chemistry: BLYP/CEP-31G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)