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	hartrees
Energy at 0K	-14.887722
Energy at 298.15K	-14.893541
HF Energy	-14.887722
Nuclear repulsion energy	26.138354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	2989	2989	0.00
2	A_1g	1377	1377	0.00
3	A_1g	995	995	0.00
4	A_1u	295	295	0.00
5	A_2u	2989	2989	66.20
6	A_2u	1343	1343	4.04
7	E_g	3051	3051	0.00
7	E_g	3051	3051	0.00
8	E_g	1455	1455	0.00
8	E_g	1455	1455	0.00
9	E_g	1164	1164	0.00
9	E_g	1164	1164	0.00
10	E_u	3076	3076	95.26
10	E_u	3076	3076	95.27
11	E_u	1459	1459	15.10
11	E_u	1459	1459	15.10
12	E_u	784	784	10.48
12	E_u	784	784	10.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
C2	0.000	0.000	-0.775
H3	0.000	1.036	1.179
H4	-0.897	-0.518	1.179
H5	0.897	-0.518	1.179
H6	0.000	-1.036	-1.179
H7	-0.897	0.518	-1.179
H8	0.897	0.518	-1.179

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5506	1.1115	1.1115	1.1115	2.2115	2.2115	2.2115
C2	1.5506		2.2115	2.2115	2.2115	1.1115	1.1115	1.1115
H3	1.1115	2.2115		1.7939	1.7939	3.1381	2.5748	2.5748
H4	1.1115	2.2115	1.7939		1.7939	2.5748	2.5748	3.1381
H5	1.1115	2.2115	1.7939	1.7939		2.5748	3.1381	2.5748
H6	2.2115	1.1115	3.1381	2.5748	2.5748		1.7939	1.7939
H7	2.2115	1.1115	2.5748	2.5748	3.1381	1.7939		1.7939
H8	2.2115	1.1115	2.5748	3.1381	2.5748	1.7939	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.278	C1	C2	H7	111.278
C1	C2	H8	111.278	C2	C1	H3	111.278
C2	C1	H4	111.278	C2	C1	H5	111.278
H3	C1	H4	107.605	H3	C1	H5	107.605
H4	C1	H5	107.605	H6	C2	H7	107.605
H6	C2	H8	107.605	H7	C2	H8	107.605

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBEultrafine/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	-0.475
2	C	-0.475
3	H	0.158
4	H	0.158
5	H	0.158
6	H	0.158
7	H	0.158
8	H	0.158

<r²>	28.748
(<r²>)^1/2	5.362

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBEultrafine/CEP-31G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)