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	hartrees
Energy at 0K	-79.833284
Energy at 298.15K	-79.839189
HF Energy	-79.833284
Nuclear repulsion energy	42.327214

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	3051	3051	0.00	347.97	0.00	0.01
2	A_1g	1431	1431	0.00	0.00	0.59	0.74
3	A_1g	1013	1013	0.00	12.42	0.19	0.33
4	A_1u	306	306	0.00	0.00	0.00	0.00
5	A_2u	3050	3050	58.09	0.00	0.00	0.00
6	A_2u	1411	1411	2.04	0.00	0.00	0.00
7	E_g	3108	3108	0.00	119.16	0.75	0.86
7	E_g	3108	3108	0.00	120.28	0.75	0.86
8	E_g	1509	1509	0.00	8.12	0.75	0.86
8	E_g	1509	1509	0.00	8.08	0.75	0.86
9	E_g	1226	1226	0.00	0.09	0.75	0.86
9	E_g	1226	1226	0.00	0.07	0.73	0.84
10	E_u	3131	3131	60.90	0.00	0.00	0.00
10	E_u	3131	3131	61.09	0.00	0.00	0.00
11	E_u	1509	1509	10.21	0.00	0.00	0.00
11	E_u	1509	1509	10.21	0.00	0.00	0.00
12	E_u	832	832	3.99	0.00	0.00	0.00
12	E_u	832	832	3.99	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.016	1.157
H4	-0.880	-0.508	1.157
H5	0.880	-0.508	1.157
H6	0.000	-1.016	-1.157
H7	-0.880	0.508	-1.157
H8	0.880	0.508	-1.157

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5237	1.0902	1.0902	1.0902	2.1712	2.1712	2.1712
C2	1.5237		2.1712	2.1712	2.1712	1.0902	1.0902	1.0902
H3	1.0902	2.1712		1.7599	1.7599	3.0796	2.5271	2.5271
H4	1.0902	2.1712	1.7599		1.7599	2.5271	2.5271	3.0796
H5	1.0902	2.1712	1.7599	1.7599		2.5271	3.0796	2.5271
H6	2.1712	1.0902	3.0796	2.5271	2.5271		1.7599	1.7599
H7	2.1712	1.0902	2.5271	2.5271	3.0796	1.7599		1.7599
H8	2.1712	1.0902	2.5271	3.0796	2.5271	1.7599	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.247	C1	C2	H7	111.247
C1	C2	H8	111.247	C2	C1	H3	111.247
C2	C1	H4	111.247	C2	C1	H5	111.247
H3	C1	H4	107.638	H3	C1	H5	107.638
H4	C1	H5	107.638	H6	C2	H7	107.638
H6	C2	H8	107.638	H7	C2	H8	107.638

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: wB97X-D/daug-cc-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	-1.054
2	C	-1.054
3	H	0.351
4	H	0.351
5	H	0.351
6	H	0.351
7	H	0.351
8	H	0.351

<r²>	30.583
(<r²>)^1/2	5.530

All results from a given calculation for C2H6 (Ethane)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)