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	hartrees
Energy at 0K	-79.684336
Energy at 298.15K	-79.690230
HF Energy	-79.684336
Nuclear repulsion energy	41.863405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2982	2941	0.00
2	A_1g	1417	1398	0.00
3	A_1g	1007	993	0.00
4	A_1u	302	298	0.00
5	A_2u	2981	2940	62.57
6	A_2u	1417	1397	4.69
7	E_g	3047	3005	0.00
7	E_g	3047	3005	0.00
8	E_g	1505	1484	0.00
8	E_g	1505	1484	0.00
9	E_g	1214	1197	0.00
9	E_g	1214	1197	0.00
10	E_u	3075	3033	72.73
10	E_u	3075	3033	72.73
11	E_u	1508	1487	12.96
11	E_u	1508	1487	12.96
12	E_u	833	822	8.87
12	E_u	833	822	8.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.029	1.170
H4	-0.891	-0.514	1.170
H5	0.891	-0.514	1.170
H6	0.000	-1.029	-1.170
H7	-0.891	0.514	-1.170
H8	0.891	0.514	-1.170

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5367	1.1043	1.1043	1.1043	2.1945	2.1945	2.1945
C2	1.5367		2.1945	2.1945	2.1945	1.1043	1.1043	1.1043
H3	1.1043	2.1945		1.7814	1.7814	3.1160	2.5565	2.5565
H4	1.1043	2.1945	1.7814		1.7814	2.5565	2.5565	3.1160
H5	1.1043	2.1945	1.7814	1.7814		2.5565	3.1160	2.5565
H6	2.1945	1.1043	3.1160	2.5565	2.5565		1.7814	1.7814
H7	2.1945	1.1043	2.5565	2.5565	3.1160	1.7814		1.7814
H8	2.1945	1.1043	2.5565	3.1160	2.5565	1.7814	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.344	C1	C2	H7	111.344
C1	C2	H8	111.344	C2	C1	H3	111.344
C2	C1	H4	111.344	C2	C1	H5	111.344
H3	C1	H4	107.535	H3	C1	H5	107.535
H4	C1	H5	107.535	H6	C2	H7	107.535
H6	C2	H8	107.535	H7	C2	H8	107.535

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBEultrafine/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	-0.454
2	C	-0.454
3	H	0.151
4	H	0.151
5	H	0.151
6	H	0.151
7	H	0.151
8	H	0.151

<r²>	30.949
(<r²>)^1/2	5.563

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBEultrafine/6-31G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)