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	hartrees
Energy at 0K	-79.762356
Energy at 298.15K	-79.768263
HF Energy	-79.762356
Nuclear repulsion energy	41.918968

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	2987	2987	0.00	228.16	0.01	0.02
2	A_1g	1435	1435	0.00	10.09	0.70	0.82
3	A_1g	994	994	0.00	8.10	0.28	0.44
4	A_1u	303	303	0.00	0.00	0.00	0.00
5	A_2u	2984	2984	76.11	0.00	0.00	0.00
6	A_2u	1437	1437	2.29	0.00	0.00	0.00
7	E_g	3049	3049	0.00	140.42	0.75	0.86
7	E_g	3049	3049	0.00	140.43	0.75	0.86
8	E_g	1523	1523	0.00	46.48	0.75	0.86
8	E_g	1523	1523	0.00	46.48	0.75	0.86
9	E_g	1230	1230	0.00	3.93	0.75	0.86
9	E_g	1230	1230	0.00	3.93	0.75	0.86
10	E_u	3078	3078	95.48	0.00	0.00	0.00
10	E_u	3078	3078	95.48	0.00	0.00	0.00
11	E_u	1527	1527	10.20	0.00	0.00	0.00
11	E_u	1527	1527	10.20	0.00	0.00	0.00
12	E_u	844	844	7.05	0.00	0.00	0.00
12	E_u	844	844	7.05	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.026	1.168
H4	-0.888	-0.513	1.168
H5	0.888	-0.513	1.168
H6	0.000	-1.026	-1.168
H7	-0.888	0.513	-1.168
H8	0.888	0.513	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5387	1.1007	1.1007	1.1007	2.1924	2.1924	2.1924
C2	1.5387		2.1924	2.1924	2.1924	1.1007	1.1007	1.1007
H3	1.1007	2.1924		1.7770	1.7770	3.1094	2.5516	2.5516
H4	1.1007	2.1924	1.7770		1.7770	2.5516	2.5516	3.1094
H5	1.1007	2.1924	1.7770	1.7770		2.5516	3.1094	2.5516
H6	2.1924	1.1007	3.1094	2.5516	2.5516		1.7770	1.7770
H7	2.1924	1.1007	2.5516	2.5516	3.1094	1.7770		1.7770
H8	2.1924	1.1007	2.5516	3.1094	2.5516	1.7770	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.241	C1	C2	H7	111.241
C1	C2	H8	111.241	C2	C1	H3	111.241
C2	C1	H4	111.241	C2	C1	H5	111.241
H3	C1	H4	107.645	H3	C1	H5	107.645
H4	C1	H5	107.645	H6	C2	H7	107.645
H6	C2	H8	107.645	H7	C2	H8	107.645

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B97D3/6-31G

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	-0.422
2	C	-0.422
3	H	0.141
4	H	0.141
5	H	0.141
6	H	0.141
7	H	0.141
8	H	0.141

<r²>	30.888
(<r²>)^1/2	5.558

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)