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	hartrees
Energy at 0K	-79.716482
Energy at 298.15K	-79.722393
HF Energy	-79.716482
Nuclear repulsion energy	42.065222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3068	3068	0.00
2	A_1g	1448	1448	0.00
3	A_1g	1042	1042	0.00
4	A_1u	302	302	0.00
5	A_2u	3063	3063	74.09
6	A_2u	1441	1441	19.71
7	E_g	3148	3148	0.00
7	E_g	3148	3148	0.00
8	E_g	1535	1535	0.00
8	E_g	1535	1535	0.00
9	E_g	1237	1237	0.00
9	E_g	1237	1237	0.00
10	E_u	3175	3175	95.74
10	E_u	3175	3175	95.80
11	E_u	1535	1535	20.87
11	E_u	1535	1535	20.85
12	E_u	845	845	12.36
12	E_u	845	845	12.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.022	1.164
H4	-0.885	-0.511	1.164
H5	0.885	-0.511	1.164
H6	0.000	-1.022	-1.164
H7	-0.885	0.511	-1.164
H8	0.885	0.511	-1.164

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5341	1.0966	1.0966	1.0966	2.1846	2.1846	2.1846
C2	1.5341		2.1846	2.1846	2.1846	1.0966	1.0966	1.0966
H3	1.0966	2.1846		1.7708	1.7708	3.0978	2.5419	2.5419
H4	1.0966	2.1846	1.7708		1.7708	2.5419	2.5419	3.0978
H5	1.0966	2.1846	1.7708	1.7708		2.5419	3.0978	2.5419
H6	2.1846	1.0966	3.0978	2.5419	2.5419		1.7708	1.7708
H7	2.1846	1.0966	2.5419	2.5419	3.0978	1.7708		1.7708
H8	2.1846	1.0966	2.5419	3.0978	2.5419	1.7708	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.199	C1	C2	H7	111.199
C1	C2	H8	111.199	C2	C1	H3	111.199
C2	C1	H4	111.199	C2	C1	H5	111.199
H3	C1	H4	107.690	H3	C1	H5	107.690
H4	C1	H5	107.690	H6	C2	H7	107.690
H6	C2	H8	107.690	H7	C2	H8	107.690

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HSEh1PBE/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	-0.629
2	C	-0.629
3	H	0.210
4	H	0.210
5	H	0.210
6	H	0.210
7	H	0.210
8	H	0.210

<r²>	30.662
(<r²>)^1/2	5.537

All results from a given calculation for C2H6 (Ethane)

using model chemistry: HSEh1PBE/LANL2DZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)