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	hartrees
Energy at 0K	-14.871333
Energy at 298.15K	-14.877193
Nuclear repulsion energy	26.319649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3075	2943	0.00
2	A_1g	1422	1361	0.00
3	A_1g	1027	983	0.00
4	A_1u	300	287	0.00
5	A_2u	3073	2942	64.50
6	A_2u	1381	1322	4.00
7	E_g	3138	3004	0.00
7	E_g	3138	3004	0.00
8	E_g	1494	1430	0.00
8	E_g	1494	1430	0.00
9	E_g	1195	1144	0.00
9	E_g	1195	1144	0.00
10	E_u	3162	3027	95.98
10	E_u	3162	3027	96.18
11	E_u	1499	1434	13.89
11	E_u	1499	1434	13.89
12	E_u	803	768	8.72
12	E_u	803	768	8.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.028	1.170
H4	-0.890	-0.514	1.170
H5	0.890	-0.514	1.170
H6	0.000	-1.028	-1.170
H7	-0.890	0.514	-1.170
H8	0.890	0.514	-1.170

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5426	1.1028	1.1028	1.1028	2.1971	2.1971	2.1971
C2	1.5426		2.1971	2.1971	2.1971	1.1028	1.1028	1.1028
H3	1.1028	2.1971		1.7807	1.7807	3.1156	2.5566	2.5566
H4	1.1028	2.1971	1.7807		1.7807	2.5566	2.5566	3.1156
H5	1.1028	2.1971	1.7807	1.7807		2.5566	3.1156	2.5566
H6	2.1971	1.1028	3.1156	2.5566	2.5566		1.7807	1.7807
H7	2.1971	1.1028	2.5566	2.5566	3.1156	1.7807		1.7807
H8	2.1971	1.1028	2.5566	3.1156	2.5566	1.7807	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.216	C1	C2	H7	111.216
C1	C2	H8	111.216	C2	C1	H3	111.216
C2	C1	H4	111.216	C2	C1	H5	111.216
H3	C1	H4	107.671	H3	C1	H5	107.671
H4	C1	H5	107.671	H6	C2	H7	107.671
H6	C2	H8	107.671	H7	C2	H8	107.671

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B1B95/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	-0.418
2	C	-0.418
3	H	0.139
4	H	0.139
5	H	0.139
6	H	0.139
7	H	0.139
8	H	0.139

	x	y	z
x	3.069	0.000	0.000
y	0.000	3.071	-0.000
z	0.000	-0.000	3.640

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)