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	hartrees
Energy at 0K	-79.773465
Energy at 298.15K	-79.779379
HF Energy	-79.653895
Nuclear repulsion energy	42.320243

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	3056	3056	0.00	296.29	0.01	0.01
2	A_1g	1435	1435	0.00	0.46	0.71	0.83
3	A_1g	1010	1010	0.00	12.41	0.21	0.34
4	A_1u	310	310	0.00	0.00	0.00	0.00
5	A_2u	3057	3057	56.30	0.00	0.01	0.01
6	A_2u	1421	1421	0.98	0.00	0.00	0.00
7	E_g	3109	3109	0.00	128.01	0.75	0.86
7	E_g	3109	3109	0.00	128.01	0.75	0.86
8	E_g	1517	1517	0.00	17.52	0.75	0.86
8	E_g	1517	1517	0.00	17.52	0.75	0.86
9	E_g	1231	1231	0.00	0.36	0.75	0.86
9	E_g	1231	1231	0.00	0.36	0.75	0.86
10	E_u	3134	3134	61.14	0.00	0.00	0.00
10	E_u	3134	3134	61.14	0.00	0.00	0.00
11	E_u	1519	1519	8.72	0.00	0.00	0.00
11	E_u	1519	1519	8.72	0.00	0.00	0.00
12	E_u	830	830	3.33	0.00	0.00	0.00
12	E_u	830	830	3.33	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.015	1.158
H4	-0.879	-0.507	1.158
H5	0.879	-0.507	1.158
H6	0.000	-1.015	-1.158
H7	-0.879	0.507	-1.158
H8	0.879	0.507	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5257	1.0893	1.0893	1.0893	2.1728	2.1728	2.1728
C2	1.5257		2.1728	2.1728	2.1728	1.0893	1.0893	1.0893
H3	1.0893	2.1728		1.7579	1.7579	3.0801	2.5292	2.5292
H4	1.0893	2.1728	1.7579		1.7579	2.5292	2.5292	3.0801
H5	1.0893	2.1728	1.7579	1.7579		2.5292	3.0801	2.5292
H6	2.1728	1.0893	3.0801	2.5292	2.5292		1.7579	1.7579
H7	2.1728	1.0893	2.5292	2.5292	3.0801	1.7579		1.7579
H8	2.1728	1.0893	2.5292	3.0801	2.5292	1.7579	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.290	C1	C2	H7	111.290
C1	C2	H8	111.290	C2	C1	H3	111.290
C2	C1	H4	111.290	C2	C1	H5	111.290
H3	C1	H4	107.593	H3	C1	H5	107.593
H4	C1	H5	107.593	H6	C2	H7	107.593
H6	C2	H8	107.593	H7	C2	H8	107.593

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.230
2	C	-0.230
3	H	0.077
4	H	0.077
5	H	0.077
6	H	0.077
7	H	0.077
8	H	0.077

<r²>	30.751
(<r²>)^1/2	5.545

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₆ (Ethane)