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	hartrees
Energy at 0K	-79.730571
Energy at 298.15K	-79.736500
HF Energy	-79.630650
Nuclear repulsion energy	42.217039

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	3076	2930	0.00	255.07	0.01	0.02
2	A_1g	1455	1386	0.00	1.88	0.40	0.57
3	A_1g	1018	970	0.00	14.29	0.28	0.44
4	A_1u	319	304	0.00	0.00	0.41	0.58
5	A_2u	3075	2928	65.29	0.00	0.01	0.00
6	A_2u	1431	1363	1.14	0.00	0.00	0.00
7	E_g	3137	2988	0.00	138.56	0.75	0.86
7	E_g	3137	2988	0.00	138.56	0.75	0.86
8	E_g	1529	1457	0.00	20.42	0.75	0.86
8	E_g	1529	1457	0.00	20.42	0.75	0.86
9	E_g	1241	1182	0.00	0.99	0.75	0.86
9	E_g	1241	1182	0.00	0.99	0.75	0.86
10	E_u	3159	3009	69.80	0.00	0.00	0.00
10	E_u	3159	3009	69.80	0.00	0.00	0.00
11	E_u	1531	1459	10.79	0.00	0.75	0.86
11	E_u	1531	1459	10.79	0.00	0.75	0.86
12	E_u	834	795	3.33	0.00	0.00	0.00
12	E_u	834	795	3.33	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	1.018	1.161
H4	-0.882	-0.509	1.161
H5	0.882	-0.509	1.161
H6	0.000	-1.018	-1.161
H7	-0.882	0.509	-1.161
H8	0.882	0.509	-1.161

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5287	1.0924	1.0924	1.0924	2.1775	2.1775	2.1775
C2	1.5287		2.1775	2.1775	2.1775	1.0924	1.0924	1.0924
H3	1.0924	2.1775		1.7633	1.7633	3.0875	2.5345	2.5345
H4	1.0924	2.1775	1.7633		1.7633	2.5345	2.5345	3.0875
H5	1.0924	2.1775	1.7633	1.7633		2.5345	3.0875	2.5345
H6	2.1775	1.0924	3.0875	2.5345	2.5345		1.7633	1.7633
H7	2.1775	1.0924	2.5345	2.5345	3.0875	1.7633		1.7633
H8	2.1775	1.0924	2.5345	3.0875	2.5345	1.7633	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.263	C1	C2	H7	111.263
C1	C2	H8	111.263	C2	C1	H3	111.263
C2	C1	H4	111.263	C2	C1	H5	111.263
H3	C1	H4	107.622	H3	C1	H5	107.622
H4	C1	H5	107.622	H6	C2	H7	107.622
H6	C2	H8	107.622	H7	C2	H8	107.622

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP/6-31+G**

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	-0.417
2	C	-0.417
3	H	0.139
4	H	0.139
5	H	0.139
6	H	0.139
7	H	0.139
8	H	0.139

<r²>	30.885
(<r²>)^1/2	5.557

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₆ (Ethane)