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	hartrees
Energy at 0K	-79.710311
Energy at 298.15K	-79.716222
HF Energy	-79.710311
Nuclear repulsion energy	42.064798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3069	3069	0.00
2	A_1g	1448	1448	0.00
3	A_1g	1044	1044	0.00
4	A_1u	301	301	0.00
5	A_2u	3063	3063	73.10
6	A_2u	1440	1440	20.00
7	E_g	3149	3149	0.00
7	E_g	3149	3149	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	3176	3176	93.54
10	E_u	3176	3176	93.56
11	E_u	1535	1535	20.97
11	E_u	1535	1535	20.97
12	E_u	844	844	12.34
12	E_u	844	844	12.34

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	1.163
H4	-0.885	-0.511	1.163
H5	0.885	-0.511	1.163
H6	0.000	-1.022	-1.163
H7	-0.885	0.511	-1.163
H8	0.885	0.511	-1.163

	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		1.7710	1.7710	3.0978	2.5417	2.5417
H4	1.0966	2.1846	1.7710		1.7710	2.5417	2.5417	3.0978
H5	1.0966	2.1846	1.7710	1.7710		2.5417	3.0978	2.5417
H6	2.1846	1.0966	3.0978	2.5417	2.5417		1.7710	1.7710
H7	2.1846	1.0966	2.5417	2.5417	3.0978	1.7710		1.7710
H8	2.1846	1.0966	2.5417	3.0978	2.5417	1.7710	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.194	C1	C2	H7	111.194
C1	C2	H8	111.194	C2	C1	H3	111.194
C2	C1	H4	111.194	C2	C1	H5	111.194
H3	C1	H4	107.694	H3	C1	H5	107.694
H4	C1	H5	107.694	H6	C2	H7	107.694
H6	C2	H8	107.694	H7	C2	H8	107.694

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBE1PBE/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	-0.632
2	C	-0.632
3	H	0.211
4	H	0.211
5	H	0.211
6	H	0.211
7	H	0.211
8	H	0.211

<r²>	30.664
(<r²>)^1/2	5.538

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBE1PBE/LANL2DZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)