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	hartrees
Energy at 0K	-79.260415
Energy at 298.15K	-79.266425
HF Energy	-79.260415
Nuclear repulsion energy	42.452328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3158	2883	0.00
2	A_1g	1548	1414	0.00
3	A_1g	1049	958	0.00
4	A_1u	327	299	0.00
5	A_2u	3152	2878	73.87
6	A_2u	1522	1390	0.36
7	E_g	3194	2917	0.00
7	E_g	3194	2917	0.00
8	E_g	1614	1474	0.00
8	E_g	1614	1474	0.00
9	E_g	1323	1208	0.00
9	E_g	1323	1208	0.00
10	E_u	3222	2942	100.36
10	E_u	3222	2942	100.36
11	E_u	1619	1478	7.21
11	E_u	1619	1478	7.21
12	E_u	881	804	2.30
12	E_u	881	804	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.011	1.154
H4	-0.875	-0.505	1.154
H5	0.875	-0.505	1.154
H6	0.000	-1.011	-1.154
H7	-0.875	0.505	-1.154
H8	0.875	0.505	-1.154

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5247	1.0840	1.0840	1.0840	2.1668	2.1668	2.1668
C2	1.5247		2.1668	2.1668	2.1668	1.0840	1.0840	1.0840
H3	1.0840	2.1668		1.7504	1.7504	3.0685	2.5203	2.5203
H4	1.0840	2.1668	1.7504		1.7504	2.5203	2.5203	3.0685
H5	1.0840	2.1668	1.7504	1.7504		2.5203	3.0685	2.5203
H6	2.1668	1.0840	3.0685	2.5203	2.5203		1.7504	1.7504
H7	2.1668	1.0840	2.5203	2.5203	3.0685	1.7504		1.7504
H8	2.1668	1.0840	2.5203	3.0685	2.5203	1.7504	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.203	C1	C2	H7	111.203
C1	C2	H8	111.203	C2	C1	H3	111.203
C2	C1	H4	111.203	C2	C1	H5	111.203
H3	C1	H4	107.685	H3	C1	H5	107.685
H4	C1	H5	107.685	H6	C2	H7	107.685
H6	C2	H8	107.685	H7	C2	H8	107.685

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/cc-pCVTZ

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	-0.194
2	C	-0.194
3	H	0.065
4	H	0.065
5	H	0.065
6	H	0.065
7	H	0.065
8	H	0.065

<r²>	30.563
(<r²>)^1/2	5.528

All results from a given calculation for C2H6 (Ethane)

using model chemistry: HF/cc-pCVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)