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	hartrees
Energy at 0K	-79.785480
Energy at 298.15K	-79.791352
HF Energy	-79.785480
Nuclear repulsion energy	41.927510

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	2979	2979	0.00	361.32	0.00	0.01
2	A_1g	1377	1377	0.00	0.00	0.09	0.17
3	A_1g	988	988	0.00	12.56	0.18	0.30
4	A_1u	306	306	0.00	0.00	0.00	0.00
5	A_2u	2978	2978	74.65	0.00	0.00	0.00
6	A_2u	1352	1352	0.21	0.00	0.00	0.00
7	E_g	3038	3038	0.00	133.94	0.75	0.86
7	E_g	3038	3038	0.00	133.92	0.75	0.86
8	E_g	1449	1449	0.00	8.85	0.75	0.86
8	E_g	1449	1449	0.00	8.85	0.75	0.86
9	E_g	1182	1182	0.00	0.12	0.75	0.86
9	E_g	1182	1182	0.00	0.12	0.75	0.86
10	E_u	3063	3063	80.46	0.00	0.00	0.00
10	E_u	3063	3063	80.46	0.00	0.00	0.00
11	E_u	1451	1451	7.24	0.00	0.00	0.00
11	E_u	1451	1451	7.23	0.00	0.00	0.00
12	E_u	804	804	3.08	0.00	0.00	0.00
12	E_u	804	804	3.08	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.028	1.167
H4	-0.890	-0.514	1.167
H5	0.890	-0.514	1.167
H6	0.000	-1.028	-1.167
H7	-0.890	0.514	-1.167
H8	0.890	0.514	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5339	1.1030	1.1030	1.1030	2.1902	2.1902	2.1902
C2	1.5339		2.1902	2.1902	2.1902	1.1030	1.1030	1.1030
H3	1.1030	2.1902		1.7803	1.7803	3.1104	2.5506	2.5506
H4	1.1030	2.1902	1.7803		1.7803	2.5506	2.5506	3.1104
H5	1.1030	2.1902	1.7803	1.7803		2.5506	3.1104	2.5506
H6	2.1902	1.1030	3.1104	2.5506	2.5506		1.7803	1.7803
H7	2.1902	1.1030	2.5506	2.5506	3.1104	1.7803		1.7803
H8	2.1902	1.1030	2.5506	3.1104	2.5506	1.7803	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.274	C1	C2	H7	111.274
C1	C2	H8	111.274	C2	C1	H3	111.274
C2	C1	H4	111.274	C2	C1	H5	111.274
H3	C1	H4	107.609	H3	C1	H5	107.609
H4	C1	H5	107.609	H6	C2	H7	107.609
H6	C2	H8	107.609	H7	C2	H8	107.609

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.593
2	C	0.593
3	H	-0.198
4	H	-0.198
5	H	-0.198
6	H	-0.198
7	H	-0.198
8	H	-0.198

<r²>	31.119
(<r²>)^1/2	5.578

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)