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	hartrees
Energy at 0K	-79.244682
Energy at 298.15K	-79.250669
HF Energy	-79.244682
Nuclear repulsion energy	42.298050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3162	2887	0.00
2	A_1g	1539	1405	0.00
3	A_1g	1066	973	0.00
4	A_1u	314	287	0.00
5	A_2u	3154	2880	69.50
6	A_2u	1506	1375	0.19
7	E_g	3214	2935	0.00
7	E_g	3214	2935	0.00
8	E_g	1594	1455	0.00
8	E_g	1594	1455	0.00
9	E_g	1302	1188	0.00
9	E_g	1302	1188	0.00
10	E_u	3241	2959	90.95
10	E_u	3241	2959	90.95
11	E_u	1602	1462	7.40
11	E_u	1602	1462	7.40
12	E_u	870	794	2.01
12	E_u	870	794	2.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.018	1.158
H4	-0.881	-0.509	1.158
H5	0.881	-0.509	1.158
H6	0.000	-1.018	-1.158
H7	-0.881	0.509	-1.158
H8	0.881	0.509	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5229	1.0919	1.0919	1.0919	2.1721	2.1721	2.1721
C2	1.5229		2.1721	2.1721	2.1721	1.0919	1.0919	1.0919
H3	1.0919	2.1721		1.7625	1.7625	3.0824	2.5289	2.5289
H4	1.0919	2.1721	1.7625		1.7625	2.5289	2.5289	3.0824
H5	1.0919	2.1721	1.7625	1.7625		2.5289	3.0824	2.5289
H6	2.1721	1.0919	3.0824	2.5289	2.5289		1.7625	1.7625
H7	2.1721	1.0919	2.5289	2.5289	3.0824	1.7625		1.7625
H8	2.1721	1.0919	2.5289	3.0824	2.5289	1.7625	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.269	C1	C2	H7	111.269
C1	C2	H8	111.269	C2	C1	H3	111.269
C2	C1	H4	111.269	C2	C1	H5	111.269
H3	C1	H4	107.615	H3	C1	H5	107.615
H4	C1	H5	107.615	H6	C2	H7	107.615
H6	C2	H8	107.615	H7	C2	H8	107.615

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/Sadlej_pVTZ

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	1.740
2	C	1.740
3	H	-0.580
4	H	-0.580
5	H	-0.580
6	H	-0.580
7	H	-0.580
8	H	-0.580

<r²>	30.713
(<r²>)^1/2	5.542

All results from a given calculation for C2H6 (Ethane)

using model chemistry: HF/Sadlej_pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)