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	hartrees
Energy at 0K	-79.862337
Energy at 298.15K	-79.868249
HF Energy	-79.862337
Nuclear repulsion energy	42.217732

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	3030	2919	0.00	289.43	0.01	0.02
2	A_1g	1429	1377	0.00	2.16	0.73	0.84
3	A_1g	996	959	0.00	11.69	0.25	0.40
4	A_1u	309	298	0.00	0.00	0.00	0.00
5	A_2u	3031	2920	61.56	0.00	0.00	0.00
6	A_2u	1415	1363	1.73	0.00	0.00	0.00
7	E_g	3076	2963	0.00	145.08	0.75	0.86
7	E_g	3076	2963	0.00	145.08	0.75	0.86
8	E_g	1507	1452	0.00	26.82	0.75	0.86
8	E_g	1507	1452	0.00	26.82	0.75	0.86
9	E_g	1224	1179	0.00	0.74	0.75	0.86
9	E_g	1224	1179	0.00	0.74	0.75	0.86
10	E_u	3101	2987	70.68	0.00	0.00	0.00
10	E_u	3101	2987	70.68	0.00	0.00	0.00
11	E_u	1509	1454	10.93	0.00	0.00	0.00
11	E_u	1509	1454	10.93	0.00	0.00	0.00
12	E_u	830	800	3.76	0.00	0.00	0.00
12	E_u	830	800	3.76	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	1.017	1.162
H4	-0.881	-0.509	1.162
H5	0.881	-0.509	1.162
H6	0.000	-1.017	-1.162
H7	-0.881	0.509	-1.162
H8	0.881	0.509	-1.162

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5283	1.0923	1.0923	1.0923	2.1783	2.1783	2.1783
C2	1.5283		2.1783	2.1783	2.1783	1.0923	1.0923	1.0923
H3	1.0923	2.1783		1.7621	1.7621	3.0887	2.5368	2.5368
H4	1.0923	2.1783	1.7621		1.7621	2.5368	2.5368	3.0887
H5	1.0923	2.1783	1.7621	1.7621		2.5368	3.0887	2.5368
H6	2.1783	1.0923	3.0887	2.5368	2.5368		1.7621	1.7621
H7	2.1783	1.0923	2.5368	2.5368	3.0887	1.7621		1.7621
H8	2.1783	1.0923	2.5368	3.0887	2.5368	1.7621	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.354	C1	C2	H7	111.354
C1	C2	H8	111.354	C2	C1	H3	111.354
C2	C1	H4	111.354	C2	C1	H5	111.354
H3	C1	H4	107.524	H3	C1	H5	107.524
H4	C1	H5	107.524	H6	C2	H7	107.524
H6	C2	H8	107.524	H7	C2	H8	107.524

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/TZVP

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	-0.331
2	C	-0.331
3	H	0.110
4	H	0.110
5	H	0.110
6	H	0.110
7	H	0.110
8	H	0.110

<r²>	30.869
(<r²>)^1/2	5.556

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₆ (Ethane)