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	hartrees
Energy at 0K	-79.758722
Energy at 298.15K	-79.764626
HF Energy	-79.758722
Nuclear repulsion energy	42.345827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3047	3047	0.00	302.62	0.00	0.01
2	A_1g	1419	1419	0.00	0.75	0.75	0.85
3	A_1g	1024	1024	0.00	10.85	0.20	0.34
4	A_1u	309	309	0.00	0.00	0.00	0.00
5	A_2u	3048	3048	56.28	0.00	0.00	0.00
6	A_2u	1402	1402	2.12	0.00	0.00	0.00
7	E_g	3104	3104	0.00	130.94	0.75	0.86
7	E_g	3104	3104	0.00	130.94	0.75	0.86
8	E_g	1497	1497	0.00	17.44	0.75	0.86
8	E_g	1497	1497	0.00	17.44	0.75	0.86
9	E_g	1217	1217	0.00	0.25	0.75	0.86
9	E_g	1217	1217	0.00	0.25	0.75	0.86
10	E_u	3129	3129	56.42	0.00	0.00	0.00
10	E_u	3129	3129	56.43	0.00	0.00	0.00
11	E_u	1499	1499	10.57	0.00	0.00	0.00
11	E_u	1499	1499	10.57	0.00	0.00	0.00
12	E_u	822	822	4.70	0.00	0.00	0.00
12	E_u	822	822	4.70	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.759
C2	0.000	0.000	-0.759
H3	0.000	1.016	1.158
H4	-0.880	-0.508	1.158
H5	0.880	-0.508	1.158
H6	0.000	-1.016	-1.158
H7	-0.880	0.508	-1.158
H8	0.880	0.508	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5188	1.0917	1.0917	1.0917	2.1702	2.1702	2.1702
C2	1.5188		2.1702	2.1702	2.1702	1.0917	1.0917	1.0917
H3	1.0917	2.1702		1.7602	1.7602	3.0816	2.5295	2.5295
H4	1.0917	2.1702	1.7602		1.7602	2.5295	2.5295	3.0816
H5	1.0917	2.1702	1.7602	1.7602		2.5295	3.0816	2.5295
H6	2.1702	1.0917	3.0816	2.5295	2.5295		1.7602	1.7602
H7	2.1702	1.0917	2.5295	2.5295	3.0816	1.7602		1.7602
H8	2.1702	1.0917	2.5295	3.0816	2.5295	1.7602	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.424	C1	C2	H7	111.424
C1	C2	H8	111.424	C2	C1	H3	111.424
C2	C1	H4	111.424	C2	C1	H5	111.424
H3	C1	H4	107.449	H3	C1	H5	107.449
H4	C1	H5	107.449	H6	C2	H7	107.449
H6	C2	H8	107.449	H7	C2	H8	107.449

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HSEh1PBE/Def2TZVPP

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	-0.225
2	C	-0.225
3	H	0.075
4	H	0.075
5	H	0.075
6	H	0.075
7	H	0.075
8	H	0.075

<r²>	30.594
(<r²>)^1/2	5.531

All results from a given calculation for C2H6 (Ethane)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₆ (Ethane)