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	hartrees
Energy at 0K	-79.842915
Energy at 298.15K	-79.848818
HF Energy	-79.842915
Nuclear repulsion energy	42.044778

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	3024	3024	0.00	364.92	0.00	0.01
2	A_1g	1411	1411	0.00	0.01	0.48	0.65
3	A_1g	1009	1009	0.00	13.04	0.18	0.30
4	A_1u	311	311	0.00	0.00	0.00	0.00
5	A_2u	3023	3023	72.17	0.00	0.00	0.00
6	A_2u	1386	1386	0.10	0.00	0.00	0.00
7	E_g	3079	3079	0.00	132.87	0.75	0.86
7	E_g	3079	3079	0.00	132.91	0.75	0.86
8	E_g	1492	1492	0.00	9.56	0.75	0.86
8	E_g	1492	1492	0.00	9.55	0.75	0.86
9	E_g	1211	1211	0.00	0.08	0.75	0.86
9	E_g	1211	1211	0.00	0.08	0.75	0.86
10	E_u	3103	3103	84.06	0.00	0.00	0.00
10	E_u	3103	3103	84.05	0.00	0.00	0.00
11	E_u	1494	1494	6.66	0.00	0.00	0.00
11	E_u	1494	1494	6.66	0.00	0.00	0.00
12	E_u	810	810	2.78	0.00	0.00	0.00
12	E_u	810	810	2.78	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
H3	0.000	1.025	1.163
H4	-0.888	-0.512	1.163
H5	0.888	-0.512	1.163
H6	0.000	-1.025	-1.163
H7	-0.888	0.512	-1.163
H8	0.888	0.512	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5310	1.0993	1.0993	1.0993	2.1840	2.1840	2.1840
C2	1.5310		2.1840	2.1840	2.1840	1.0993	1.0993	1.0993
H3	1.0993	2.1840		1.7752	1.7752	3.1004	2.5419	2.5419
H4	1.0993	2.1840	1.7752		1.7752	2.5419	2.5419	3.1004
H5	1.0993	2.1840	1.7752	1.7752		2.5419	3.1004	2.5419
H6	2.1840	1.0993	3.1004	2.5419	2.5419		1.7752	1.7752
H7	2.1840	1.0993	2.5419	2.5419	3.1004	1.7752		1.7752
H8	2.1840	1.0993	2.5419	3.1004	2.5419	1.7752	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.201	C1	C2	H7	111.201
C1	C2	H8	111.201	C2	C1	H3	111.201
C2	C1	H4	111.201	C2	C1	H5	111.201
H3	C1	H4	107.687	H3	C1	H5	107.687
H4	C1	H5	107.687	H6	C2	H7	107.687
H6	C2	H8	107.687	H7	C2	H8	107.687

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: TPSSh/daug-cc-pVDZ

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	0.657
2	C	0.657
3	H	-0.219
4	H	-0.219
5	H	-0.219
6	H	-0.219
7	H	-0.219
8	H	-0.219

<r²>	30.941
(<r²>)^1/2	5.562

All results from a given calculation for C2H6 (Ethane)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)