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	hartrees
Energy at 0K	-79.816915
Energy at 298.15K	-79.822836
HF Energy	-79.816915
Nuclear repulsion energy	42.231484

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	3050	3050	0.00	237.70	0.01	0.02
2	A_1g	1447	1447	0.00	3.37	0.66	0.80
3	A_1g	1020	1020	0.00	10.36	0.29	0.44
4	A_1u	312	312	0.00	0.00	0.00	0.00
5	A_2u	3048	3048	68.37	0.00	0.00	0.00
6	A_2u	1422	1422	4.43	0.00	0.00	0.00
7	E_g	3106	3106	0.00	148.75	0.75	0.86
7	E_g	3106	3106	0.00	148.75	0.75	0.86
8	E_g	1529	1529	0.00	27.20	0.75	0.86
8	E_g	1529	1529	0.00	27.21	0.75	0.86
9	E_g	1231	1231	0.00	1.08	0.75	0.86
9	E_g	1231	1231	0.00	1.08	0.75	0.86
10	E_u	3131	3131	79.97	0.00	0.00	0.00
10	E_u	3131	3131	80.11	0.00	0.00	0.00
11	E_u	1528	1528	13.90	0.00	0.00	0.00
11	E_u	1528	1528	13.89	0.00	0.00	0.00
12	E_u	837	837	5.16	0.00	0.00	0.00
12	E_u	837	837	5.15	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.018	1.161
H4	-0.882	-0.509	1.161
H5	0.882	-0.509	1.161
H6	0.000	-1.018	-1.161
H7	-0.882	0.509	-1.161
H8	0.882	0.509	-1.161

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5255	1.0933	1.0933	1.0933	2.1765	2.1765	2.1765
C2	1.5255		2.1765	2.1765	2.1765	1.0933	1.0933	1.0933
H3	1.0933	2.1765		1.7637	1.7637	3.0884	2.5352	2.5352
H4	1.0933	2.1765	1.7637		1.7637	2.5352	2.5352	3.0884
H5	1.0933	2.1765	1.7637	1.7637		2.5352	3.0884	2.5352
H6	2.1765	1.0933	3.0884	2.5352	2.5352		1.7637	1.7637
H7	2.1765	1.0933	2.5352	2.5352	3.0884	1.7637		1.7637
H8	2.1765	1.0933	2.5352	3.0884	2.5352	1.7637	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.355	C1	C2	H7	111.355
C1	C2	H8	111.355	C2	C1	H3	111.355
C2	C1	H4	111.355	C2	C1	H5	111.355
H3	C1	H4	107.524	H3	C1	H5	107.524
H4	C1	H5	107.524	H6	C2	H7	107.524
H6	C2	H8	107.524	H7	C2	H8	107.524

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: wB97X-D/6-311G*

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	-0.641
2	C	-0.641
3	H	0.214
4	H	0.214
5	H	0.214
6	H	0.214
7	H	0.214
8	H	0.214

<r²>	30.720
(<r²>)^1/2	5.543

All results from a given calculation for C2H6 (Ethane)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)