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	hartrees
Energy at 0K	-79.400644
Energy at 298.15K	-79.406580
HF Energy	-79.400644
Nuclear repulsion energy	41.980673

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	3051	2944	0.00	183.84	0.01	0.02
2	A_1g	1461	1410	0.00	9.72	0.71	0.83
3	A_1g	974	940	0.00	7.89	0.29	0.45
4	A_1u	307	296	0.00	0.00	0.00	0.00
5	A_2u	3052	2945	46.98	0.00	0.00	0.00
6	A_2u	1472	1420	5.61	0.00	0.00	0.00
7	E_g	3097	2989	0.00	119.08	0.75	0.86
7	E_g	3097	2989	0.00	119.08	0.75	0.86
8	E_g	1573	1518	0.00	46.34	0.75	0.86
8	E_g	1573	1518	0.00	46.34	0.75	0.86
9	E_g	1258	1214	0.00	3.87	0.75	0.86
9	E_g	1258	1214	0.00	3.87	0.75	0.86
10	E_u	3125	3015	60.10	0.00	0.00	0.00
10	E_u	3125	3015	60.10	0.00	0.00	0.00
11	E_u	1575	1519	11.17	0.00	0.00	0.00
11	E_u	1575	1519	11.17	0.00	0.00	0.00
12	E_u	863	833	8.21	0.00	0.00	0.00
12	E_u	863	833	8.21	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.024	1.162
H4	-0.887	-0.512	1.162
H5	0.887	-0.512	1.162
H6	0.000	-1.024	-1.162
H7	-0.887	0.512	-1.162
H8	0.887	0.512	-1.162

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5444	1.0955	1.0955	1.0955	2.1888	2.1888	2.1888
C2	1.5444		2.1888	2.1888	2.1888	1.0955	1.0955	1.0955
H3	1.0955	2.1888		1.7731	1.7731	3.0978	2.5402	2.5402
H4	1.0955	2.1888	1.7731		1.7731	2.5402	2.5402	3.0978
H5	1.0955	2.1888	1.7731	1.7731		2.5402	3.0978	2.5402
H6	2.1888	1.0955	3.0978	2.5402	2.5402		1.7731	1.7731
H7	2.1888	1.0955	2.5402	2.5402	3.0978	1.7731		1.7731
H8	2.1888	1.0955	2.5402	3.0978	2.5402	1.7731	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.864	C1	C2	H7	110.864
C1	C2	H8	110.864	C2	C1	H3	110.864
C2	C1	H4	110.864	C2	C1	H5	110.864
H3	C1	H4	108.044	H3	C1	H5	108.044
H4	C1	H5	108.044	H6	C2	H7	108.044
H6	C2	H8	108.044	H7	C2	H8	108.044

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3LYPultrafine/3-21G

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	-0.563
2	C	-0.563
3	H	0.188
4	H	0.188
5	H	0.188
6	H	0.188
7	H	0.188
8	H	0.188

<r²>	30.861
(<r²>)^1/2	5.555

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)