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	hartrees
Energy at 0K	-79.737227
Energy at 298.15K	-79.743079
HF Energy	-79.737227
Nuclear repulsion energy	42.080833

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	1368	1368	0.00
3	A_1g	989	989	0.00
4	A_1u	297	297	0.00
5	A_2u	2966	2966	59.09
6	A_2u	1357	1357	1.38
7	E_g	3017	3017	0.00
7	E_g	3017	3017	0.00
8	E_g	1451	1451	0.00
8	E_g	1451	1451	0.00
9	E_g	1177	1177	0.00
9	E_g	1177	1177	0.00
10	E_u	3042	3042	56.37
10	E_u	3042	3042	56.37
11	E_u	1452	1452	9.68
11	E_u	1452	1452	9.68
12	E_u	798	798	4.80
12	E_u	798	798	4.80

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		1.5281	1.0986	1.0986	1.0986	2.1841	2.1841	2.1841
C2	1.5281		2.1841	2.1841	2.1841	1.0986	1.0986	1.0986
H3	1.0986	2.1841		1.7711	1.7711	3.1015	2.5461	2.5461
H4	1.0986	2.1841	1.7711		1.7711	2.5461	2.5461	3.1015
H5	1.0986	2.1841	1.7711	1.7711		2.5461	3.1015	2.5461
H6	2.1841	1.0986	3.1015	2.5461	2.5461		1.7711	1.7711
H7	2.1841	1.0986	2.5461	2.5461	3.1015	1.7711		1.7711
H8	2.1841	1.0986	2.5461	3.1015	2.5461	1.7711	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.454	C1	C2	H7	111.454
C1	C2	H8	111.454	C2	C1	H3	111.454
C2	C1	H4	111.454	C2	C1	H5	111.454
H3	C1	H4	107.418	H3	C1	H5	107.418
H4	C1	H5	107.418	H6	C2	H7	107.418
H6	C2	H8	107.418	H7	C2	H8	107.418

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBEultrafine/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	-0.357
2	C	-0.357
3	H	0.119
4	H	0.119
5	H	0.119
6	H	0.119
7	H	0.119
8	H	0.119

<r²>	30.968
(<r²>)^1/2	5.565

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBEultrafine/cc-pVQZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)