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	hartrees
Energy at 0K	-79.723741
Energy at 298.15K	-79.729605
HF Energy	-79.723741
Nuclear repulsion energy	41.993176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2968	2941	0.00
2	A_1g	1375	1362	0.00
3	A_1g	992	983	0.00
4	A_1u	303	300	0.00
5	A_2u	2970	2943	61.65
6	A_2u	1358	1345	2.04
7	E_g	3023	2995	0.00
7	E_g	3023	2995	0.00
8	E_g	1457	1443	0.00
8	E_g	1457	1443	0.00
9	E_g	1176	1166	0.00
9	E_g	1176	1166	0.00
10	E_u	3048	3020	66.38
10	E_u	3048	3020	66.38
11	E_u	1458	1445	11.17
11	E_u	1458	1445	11.17
12	E_u	802	794	5.62
12	E_u	802	794	5.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.025	1.168
H4	-0.887	-0.512	1.168
H5	0.887	-0.512	1.168
H6	0.000	-1.025	-1.168
H7	-0.887	0.512	-1.168
H8	0.887	0.512	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5309	1.1011	1.1011	1.1011	2.1886	2.1886	2.1886
C2	1.5309		2.1886	2.1886	2.1886	1.1011	1.1011	1.1011
H3	1.1011	2.1886		1.7749	1.7749	3.1083	2.5517	2.5517
H4	1.1011	2.1886	1.7749		1.7749	2.5517	2.5517	3.1083
H5	1.1011	2.1886	1.7749	1.7749		2.5517	3.1083	2.5517
H6	2.1886	1.1011	3.1083	2.5517	2.5517		1.7749	1.7749
H7	2.1886	1.1011	2.5517	2.5517	3.1083	1.7749		1.7749
H8	2.1886	1.1011	2.5517	3.1083	2.5517	1.7749	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.468	C1	C2	H7	111.468
C1	C2	H8	111.468	C2	C1	H3	111.468
C2	C1	H4	111.468	C2	C1	H5	111.468
H3	C1	H4	107.402	H3	C1	H5	107.402
H4	C1	H5	107.402	H6	C2	H7	107.402
H6	C2	H8	107.402	H7	C2	H8	107.402

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBEultrafine/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	-0.365
2	C	-0.365
3	H	0.122
4	H	0.122
5	H	0.122
6	H	0.122
7	H	0.122
8	H	0.122

<r²>	31.027
(<r²>)^1/2	5.570

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBEultrafine/6-311G**

States and conformations

All results from a given calculation for C₂H₆ (Ethane)