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	hartrees
Energy at 0K	-79.729102
Energy at 298.15K	-79.735029
HF Energy	-79.635526
Nuclear repulsion energy	42.226520

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	3060	3060	0.00	236.27	0.01	0.02
2	A_1g	1456	1456	0.00	3.26	0.67	0.81
3	A_1g	1017	1017	0.00	10.52	0.28	0.44
4	A_1u	315	315	0.00	0.00	0.00	0.00
5	A_2u	3060	3060	65.40	0.00	0.01	0.00
6	A_2u	1437	1437	3.09	0.00	0.00	0.00
7	E_g	3113	3113	0.00	147.22	0.75	0.86
7	E_g	3113	3113	0.00	147.22	0.75	0.86
8	E_g	1539	1539	0.00	26.70	0.75	0.86
8	E_g	1539	1539	0.00	26.70	0.75	0.86
9	E_g	1242	1242	0.00	1.10	0.75	0.86
9	E_g	1242	1242	0.00	1.10	0.75	0.86
10	E_u	3138	3138	80.32	0.00	0.00	0.00
10	E_u	3138	3138	80.32	0.00	0.00	0.00
11	E_u	1542	1542	12.21	0.00	0.75	0.86
11	E_u	1542	1542	12.21	0.00	0.75	0.86
12	E_u	836	836	4.27	0.00	0.00	0.00
12	E_u	836	836	4.27	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.017	1.162
H4	-0.881	-0.508	1.162
H5	0.881	-0.508	1.162
H6	0.000	-1.017	-1.162
H7	-0.881	0.508	-1.162
H8	0.881	0.508	-1.162

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5282	1.0920	1.0920	1.0920	2.1780	2.1780	2.1780
C2	1.5282		2.1780	2.1780	2.1780	1.0920	1.0920	1.0920
H3	1.0920	2.1780		1.7614	1.7614	3.0882	2.5365	2.5365
H4	1.0920	2.1780	1.7614		1.7614	2.5365	2.5365	3.0882
H5	1.0920	2.1780	1.7614	1.7614		2.5365	3.0882	2.5365
H6	2.1780	1.0920	3.0882	2.5365	2.5365		1.7614	1.7614
H7	2.1780	1.0920	2.5365	2.5365	3.0882	1.7614		1.7614
H8	2.1780	1.0920	2.5365	3.0882	2.5365	1.7614	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.363	C1	C2	H7	111.363
C1	C2	H8	111.363	C2	C1	H3	111.363
C2	C1	H4	111.363	C2	C1	H5	111.363
H3	C1	H4	107.515	H3	C1	H5	107.515
H4	C1	H5	107.515	H6	C2	H7	107.515
H6	C2	H8	107.515	H7	C2	H8	107.515

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP/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	-0.621
2	C	-0.621
3	H	0.207
4	H	0.207
5	H	0.207
6	H	0.207
7	H	0.207
8	H	0.207

<r²>	30.876
(<r²>)^1/2	5.557

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)