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	hartrees
Energy at 0K	-79.812739
Energy at 298.15K	-79.818667
HF Energy	-79.812739
Nuclear repulsion energy	42.047223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3043	2927	0.00
2	A_1g	1463	1408	0.00
3	A_1g	1013	975	0.00
4	A_1u	304	293	0.00
5	A_2u	3041	2925	63.56
6	A_2u	1465	1410	3.33
7	E_g	3099	2981	0.00
7	E_g	3099	2981	0.00
8	E_g	1548	1489	0.00
8	E_g	1548	1489	0.00
9	E_g	1253	1206	0.00
9	E_g	1253	1206	0.00
10	E_u	3126	3007	81.49
10	E_u	3126	3007	81.49
11	E_u	1552	1493	11.17
11	E_u	1552	1493	11.17
12	E_u	857	824	6.97
12	E_u	857	824	6.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.022	1.166
H4	-0.885	-0.511	1.166
H5	0.885	-0.511	1.166
H6	0.000	-1.022	-1.166
H7	-0.885	0.511	-1.166
H8	0.885	0.511	-1.166

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5353	1.0965	1.0965	1.0965	2.1867	2.1867	2.1867
C2	1.5353		2.1867	2.1867	2.1867	1.0965	1.0965	1.0965
H3	1.0965	2.1867		1.7696	1.7696	3.1001	2.5454	2.5454
H4	1.0965	2.1867	1.7696		1.7696	2.5454	2.5454	3.1001
H5	1.0965	2.1867	1.7696	1.7696		2.5454	3.1001	2.5454
H6	2.1867	1.0965	3.1001	2.5454	2.5454		1.7696	1.7696
H7	2.1867	1.0965	2.5454	2.5454	3.1001	1.7696		1.7696
H8	2.1867	1.0965	2.5454	3.1001	2.5454	1.7696	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.284	C1	C2	H7	111.284
C1	C2	H8	111.284	C2	C1	H3	111.284
C2	C1	H4	111.284	C2	C1	H5	111.284
H3	C1	H4	107.599	H3	C1	H5	107.599
H4	C1	H5	107.599	H6	C2	H7	107.599
H6	C2	H8	107.599	H7	C2	H8	107.599

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/6-31G

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	-0.402
2	C	-0.402
3	H	0.134
4	H	0.134
5	H	0.134
6	H	0.134
7	H	0.134
8	H	0.134

<r²>	30.818
(<r²>)^1/2	5.551

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3LYPultrafine/6-31G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)