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	hartrees
Energy at 0K	-79.818877
Energy at 298.15K	-79.824772
HF Energy	-79.818877
Nuclear repulsion energy	41.930151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3039	2921	0.00
2	A_1g	1440	1384	0.00
3	A_1g	1015	976	0.00
4	A_1u	296	285	0.00
5	A_2u	3035	2917	74.42
6	A_2u	1438	1382	16.43
7	E_g	3109	2989	0.00
7	E_g	3109	2989	0.00
8	E_g	1528	1469	0.00
8	E_g	1528	1469	0.00
9	E_g	1231	1183	0.00
9	E_g	1231	1183	0.00
10	E_u	3137	3016	107.23
10	E_u	3137	3016	107.23
11	E_u	1529	1470	18.96
11	E_u	1529	1470	18.96
12	E_u	840	807	12.07
12	E_u	840	807	12.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.024	1.168
H4	-0.887	-0.512	1.168
H5	0.887	-0.512	1.168
H6	0.000	-1.024	-1.168
H7	-0.887	0.512	-1.168
H8	0.887	0.512	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5430	1.0980	1.0980	1.0980	2.1928	2.1928	2.1928
C2	1.5430		2.1928	2.1928	2.1928	1.0980	1.0980	1.0980
H3	1.0980	2.1928		1.7738	1.7738	3.1061	2.5497	2.5497
H4	1.0980	2.1928	1.7738		1.7738	2.5497	2.5497	3.1061
H5	1.0980	2.1928	1.7738	1.7738		2.5497	3.1061	2.5497
H6	2.1928	1.0980	3.1061	2.5497	2.5497		1.7738	1.7738
H7	2.1928	1.0980	2.5497	2.5497	3.1061	1.7738		1.7738
H8	2.1928	1.0980	2.5497	3.1061	2.5497	1.7738	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.142	C1	C2	H7	111.142
C1	C2	H8	111.142	C2	C1	H3	111.142
C2	C1	H4	111.142	C2	C1	H5	111.142
H3	C1	H4	107.750	H3	C1	H5	107.750
H4	C1	H5	107.750	H6	C2	H7	107.750
H6	C2	H8	107.750	H7	C2	H8	107.750

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/LANL2DZ

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	-0.590
2	C	-0.590
3	H	0.197
4	H	0.197
5	H	0.197
6	H	0.197
7	H	0.197
8	H	0.197

<r²>	30.812
(<r²>)^1/2	5.551

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3LYPultrafine/LANL2DZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)