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	hartrees
Energy at 0K	-79.737593
Energy at 298.15K	-79.743443
HF Energy	-79.737593
Nuclear repulsion energy	42.076773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2964	2964	0.00
2	A_1g	1367	1367	0.00
3	A_1g	989	989	0.00
4	A_1u	295	295	0.00
5	A_2u	2966	2966	59.05
6	A_2u	1356	1356	1.18
7	E_g	3016	3016	0.00
7	E_g	3016	3016	0.00
8	E_g	1451	1451	0.00
8	E_g	1451	1451	0.00
9	E_g	1176	1176	0.00
9	E_g	1176	1176	0.00
10	E_u	3041	3041	55.61
10	E_u	3041	3041	55.62
11	E_u	1452	1452	9.57
11	E_u	1452	1452	9.57
12	E_u	797	797	4.44
12	E_u	797	797	4.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.023	1.166
H4	-0.886	-0.511	1.166
H5	0.886	-0.511	1.166
H6	0.000	-1.023	-1.166
H7	-0.886	0.511	-1.166
H8	0.886	0.511	-1.166

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5282	1.0987	1.0987	1.0987	2.1843	2.1843	2.1843
C2	1.5282		2.1843	2.1843	2.1843	1.0987	1.0987	1.0987
H3	1.0987	2.1843		1.7712	1.7712	3.1018	2.5464	2.5464
H4	1.0987	2.1843	1.7712		1.7712	2.5464	2.5464	3.1018
H5	1.0987	2.1843	1.7712	1.7712		2.5464	3.1018	2.5464
H6	2.1843	1.0987	3.1018	2.5464	2.5464		1.7712	1.7712
H7	2.1843	1.0987	2.5464	2.5464	3.1018	1.7712		1.7712
H8	2.1843	1.0987	2.5464	3.1018	2.5464	1.7712	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.457	C1	C2	H7	111.457
C1	C2	H8	111.457	C2	C1	H3	111.457
C2	C1	H4	111.457	C2	C1	H5	111.457
H3	C1	H4	107.414	H3	C1	H5	107.414
H4	C1	H5	107.414	H6	C2	H7	107.414
H6	C2	H8	107.414	H7	C2	H8	107.414

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBE/aug-cc-pVQZ

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	-0.863
2	C	-0.863
3	H	0.288
4	H	0.288
5	H	0.288
6	H	0.288
7	H	0.288
8	H	0.288

<r²>	30.990
(<r²>)^1/2	5.567

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBE/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)