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	hartrees
Energy at 0K	-79.691221
Energy at 298.15K	-79.697083
HF Energy	-79.691221
Nuclear repulsion energy	41.756433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2982	2982	0.00
2	A_1g	1395	1395	0.00
3	A_1g	1008	1008	0.00
4	A_1u	294	294	0.00
5	A_2u	2978	2978	71.16
6	A_2u	1392	1392	19.00
7	E_g	3059	3059	0.00
7	E_g	3059	3059	0.00
8	E_g	1485	1485	0.00
8	E_g	1485	1485	0.00
9	E_g	1193	1193	0.00
9	E_g	1193	1193	0.00
10	E_u	3088	3088	94.06
10	E_u	3088	3088	94.06
11	E_u	1486	1486	20.86
11	E_u	1486	1486	20.86
12	E_u	817	817	13.90
12	E_u	817	817	13.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.031	1.172
H4	-0.893	-0.515	1.172
H5	0.893	-0.515	1.172
H6	0.000	-1.031	-1.172
H7	-0.893	0.515	-1.172
H8	0.893	0.515	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5440	1.1055	1.1055	1.1055	2.2003	2.2003	2.2003
C2	1.5440		2.2003	2.2003	2.2003	1.1055	1.1055	1.1055
H3	1.1055	2.2003		1.7850	1.7850	3.1213	2.5605	2.5605
H4	1.1055	2.2003	1.7850		1.7850	2.5605	2.5605	3.1213
H5	1.1055	2.2003	1.7850	1.7850		2.5605	3.1213	2.5605
H6	2.2003	1.1055	3.1213	2.5605	2.5605		1.7850	1.7850
H7	2.2003	1.1055	2.5605	2.5605	3.1213	1.7850		1.7850
H8	2.2003	1.1055	2.5605	3.1213	2.5605	1.7850	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.211	C1	C2	H7	111.211
C1	C2	H8	111.211	C2	C1	H3	111.211
C2	C1	H4	111.211	C2	C1	H5	111.211
H3	C1	H4	107.677	H3	C1	H5	107.677
H4	C1	H5	107.677	H6	C2	H7	107.677
H6	C2	H8	107.677	H7	C2	H8	107.677

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBEultrafine/SDD

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	-0.638
2	C	-0.638
3	H	0.213
4	H	0.213
5	H	0.213
6	H	0.213
7	H	0.213
8	H	0.213

<r²>	30.965
(<r²>)^1/2	5.565

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBEultrafine/SDD

States and conformations

All results from a given calculation for C₂H₆ (Ethane)