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	hartrees
Energy at 0K	-79.731362
Energy at 298.15K	-79.737202
HF Energy	-79.731362
Nuclear repulsion energy	42.065443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	2965	2965	0.00	375.40	0.00	0.00
2	A_1g	1366	1366	0.00	0.15	0.09	0.16
3	A_1g	987	987	0.00	10.59	0.17	0.29
4	A_1u	295	295	0.00	0.00	0.00	0.00
5	A_2u	2967	2967	59.13	0.00	0.00	0.00
6	A_2u	1356	1356	1.17	0.00	0.00	0.00
7	E_g	3016	3016	0.00	131.43	0.75	0.86
7	E_g	3016	3016	0.00	131.22	0.75	0.86
8	E_g	1450	1450	0.00	8.45	0.75	0.86
8	E_g	1450	1450	0.00	8.55	0.75	0.86
9	E_g	1176	1176	0.00	0.13	0.75	0.86
9	E_g	1176	1176	0.00	0.13	0.75	0.86
10	E_u	3041	3041	55.66	0.00	0.00	0.00
10	E_u	3041	3041	55.66	0.00	0.00	0.00
11	E_u	1451	1451	9.51	0.00	0.00	0.00
11	E_u	1451	1451	9.51	0.00	0.00	0.00
12	E_u	796	796	4.44	0.00	0.00	0.00
12	E_u	796	796	4.44	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.023	1.166
H4	-0.886	-0.512	1.166
H5	0.886	-0.512	1.166
H6	0.000	-1.023	-1.166
H7	-0.886	0.512	-1.166
H8	0.886	0.512	-1.166

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5285	1.0991	1.0991	1.0991	2.1847	2.1847	2.1847
C2	1.5285		2.1847	2.1847	2.1847	1.0991	1.0991	1.0991
H3	1.0991	2.1847		1.7720	1.7720	3.1025	2.5467	2.5467
H4	1.0991	2.1847	1.7720		1.7720	2.5467	2.5467	3.1025
H5	1.0991	2.1847	1.7720	1.7720		2.5467	3.1025	2.5467
H6	2.1847	1.0991	3.1025	2.5467	2.5467		1.7720	1.7720
H7	2.1847	1.0991	2.5467	2.5467	3.1025	1.7720		1.7720
H8	2.1847	1.0991	2.5467	3.1025	2.5467	1.7720	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.442	C1	C2	H7	111.442
C1	C2	H8	111.442	C2	C1	H3	111.442
C2	C1	H4	111.442	C2	C1	H5	111.442
H3	C1	H4	107.431	H3	C1	H5	107.431
H4	C1	H5	107.431	H6	C2	H7	107.431
H6	C2	H8	107.431	H7	C2	H8	107.431

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBE/daug-cc-pVTZ

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	-0.560
2	C	-0.560
3	H	0.187
4	H	0.187
5	H	0.187
6	H	0.187
7	H	0.187
8	H	0.187

<r²>	31.005
(<r²>)^1/2	5.568

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)