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	hartrees
Energy at 0K	-79.792913
Energy at 298.15K	-79.798827
HF Energy	-79.792913
Nuclear repulsion energy	42.036605

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	3068	3068	0.00	269.35	0.01	0.02
2	A_1g	1461	1461	0.00	2.59	0.63	0.77
3	A_1g	1034	1034	0.00	17.26	0.26	0.41
4	A_1u	297	297	0.00	0.00	0.00	0.00
5	A_2u	3060	3060	79.63	0.00	0.00	0.00
6	A_2u	1451	1451	19.18	0.00	0.00	0.00
7	E_g	3146	3146	0.00	112.65	0.75	0.86
7	E_g	3146	3146	0.00	112.67	0.75	0.86
8	E_g	1545	1545	0.00	32.96	0.75	0.86
8	E_g	1545	1545	0.00	32.94	0.75	0.86
9	E_g	1244	1244	0.00	5.78	0.75	0.86
9	E_g	1244	1244	0.00	5.79	0.75	0.86
10	E_u	3172	3172	107.53	0.00	0.00	0.00
10	E_u	3172	3172	107.61	0.00	0.00	0.00
11	E_u	1543	1543	20.11	0.00	0.00	0.00
11	E_u	1543	1543	20.08	0.00	0.00	0.00
12	E_u	853	853	11.14	0.00	0.00	0.00
12	E_u	853	853	11.13	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.022	1.163
H4	-0.885	-0.511	1.163
H5	0.885	-0.511	1.163
H6	0.000	-1.022	-1.163
H7	-0.885	0.511	-1.163
H8	0.885	0.511	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5391	1.0955	1.0955	1.0955	2.1863	2.1863	2.1863
C2	1.5391		2.1863	2.1863	2.1863	1.0955	1.0955	1.0955
H3	1.0955	2.1863		1.7709	1.7709	3.0969	2.5406	2.5406
H4	1.0955	2.1863	1.7709		1.7709	2.5406	2.5406	3.0969
H5	1.0955	2.1863	1.7709	1.7709		2.5406	3.0969	2.5406
H6	2.1863	1.0955	3.0969	2.5406	2.5406		1.7709	1.7709
H7	2.1863	1.0955	2.5406	2.5406	3.0969	1.7709		1.7709
H8	2.1863	1.0955	2.5406	3.0969	2.5406	1.7709	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.043	C1	C2	H7	111.043
C1	C2	H8	111.043	C2	C1	H3	111.043
C2	C1	H4	111.043	C2	C1	H5	111.043
H3	C1	H4	107.854	H3	C1	H5	107.854
H4	C1	H5	107.854	H6	C2	H7	107.854
H6	C2	H8	107.854	H7	C2	H8	107.854

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: wB97X-D/SDD

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	-0.597
2	C	-0.597
3	H	0.199
4	H	0.199
5	H	0.199
6	H	0.199
7	H	0.199
8	H	0.199

	x	y	z
x	3.209	0.000	0.000
y	0.000	3.209	-0.000
z	0.000	-0.000	3.392

<r²>	30.657
(<r²>)^1/2	5.537

All results from a given calculation for C2H6 (Ethane)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for C₂H₆ (Ethane)