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	hartrees
Energy at 0K	-14.893897
Energy at 298.15K	-14.899771
HF Energy	-14.893897
Nuclear repulsion energy	26.189640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3034	2938	0.00
2	A_1g	1431	1386	0.00
3	A_1g	1006	975	0.00
4	A_1u	288	279	0.00
5	A_2u	3028	2932	91.10
6	A_2u	1421	1376	8.56
7	E_g	3094	2996	0.00
7	E_g	3094	2996	0.00
8	E_g	1513	1465	0.00
8	E_g	1513	1465	0.00
9	E_g	1220	1181	0.00
9	E_g	1220	1181	0.00
10	E_u	3124	3026	153.51
10	E_u	3124	3026	153.57
11	E_u	1517	1469	16.69
11	E_u	1517	1469	16.69
12	E_u	827	801	10.99
12	E_u	827	801	10.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
C2	0.000	0.000	-0.779
H3	0.000	1.031	1.178
H4	-0.893	-0.515	1.178
H5	0.893	-0.515	1.178
H6	0.000	-1.031	-1.178
H7	-0.893	0.515	-1.178
H8	0.893	0.515	-1.178

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5572	1.1055	1.1055	1.1055	2.2112	2.2112	2.2112
C2	1.5572		2.2112	2.2112	2.2112	1.1055	1.1055	1.1055
H3	1.1055	2.2112		1.7857	1.7857	3.1302	2.5708	2.5708
H4	1.1055	2.2112	1.7857		1.7857	2.5708	2.5708	3.1302
H5	1.1055	2.2112	1.7857	1.7857		2.5708	3.1302	2.5708
H6	2.2112	1.1055	3.1302	2.5708	2.5708		1.7857	1.7857
H7	2.2112	1.1055	2.5708	2.5708	3.1302	1.7857		1.7857
H8	2.2112	1.1055	2.5708	3.1302	2.5708	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.153	C1	C2	H7	111.153
C1	C2	H8	111.153	C2	C1	H3	111.153
C2	C1	H4	111.153	C2	C1	H5	111.153
H3	C1	H4	107.738	H3	C1	H5	107.738
H4	C1	H5	107.738	H6	C2	H7	107.738
H6	C2	H8	107.738	H7	C2	H8	107.738

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/CEP-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	-0.413
2	C	-0.413
3	H	0.138
4	H	0.138
5	H	0.138
6	H	0.138
7	H	0.138
8	H	0.138

<r²>	28.770
(<r²>)^1/2	5.364

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3LYPultrafine/CEP-31G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)