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	hartrees
Energy at 0K	-79.752054
Energy at 298.15K	-79.757956
HF Energy	-79.752054
Nuclear repulsion energy	42.339668

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	3048	3048	0.00	301.83	0.00	0.01
2	A_1g	1419	1419	0.00	0.77	0.75	0.85
3	A_1g	1025	1025	0.00	10.78	0.20	0.34
4	A_1u	308	308	0.00	0.00	0.00	0.00
5	A_2u	3049	3049	55.49	0.00	0.00	0.00
6	A_2u	1400	1400	2.21	0.00	0.00	0.00
7	E_g	3105	3105	0.00	130.10	0.75	0.86
7	E_g	3105	3105	0.00	130.10	0.75	0.86
8	E_g	1497	1497	0.00	17.46	0.75	0.86
8	E_g	1497	1497	0.00	17.46	0.75	0.86
9	E_g	1216	1216	0.00	0.25	0.75	0.86
9	E_g	1216	1216	0.00	0.25	0.75	0.86
10	E_u	3130	3130	55.46	0.00	0.00	0.00
10	E_u	3130	3130	55.46	0.00	0.00	0.00
11	E_u	1498	1498	10.64	0.00	0.00	0.00
11	E_u	1498	1498	10.64	0.00	0.00	0.00
12	E_u	821	821	4.80	0.00	0.00	0.00
12	E_u	821	821	4.80	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.759
C2	0.000	0.000	-0.759
H3	0.000	1.017	1.158
H4	-0.880	-0.508	1.158
H5	0.880	-0.508	1.158
H6	0.000	-1.017	-1.158
H7	-0.880	0.508	-1.158
H8	0.880	0.508	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5189	1.0919	1.0919	1.0919	2.1704	2.1704	2.1704
C2	1.5189		2.1704	2.1704	2.1704	1.0919	1.0919	1.0919
H3	1.0919	2.1704		1.7607	1.7607	3.0820	2.5296	2.5296
H4	1.0919	2.1704	1.7607		1.7607	2.5296	2.5296	3.0820
H5	1.0919	2.1704	1.7607	1.7607		2.5296	3.0820	2.5296
H6	2.1704	1.0919	3.0820	2.5296	2.5296		1.7607	1.7607
H7	2.1704	1.0919	2.5296	2.5296	3.0820	1.7607		1.7607
H8	2.1704	1.0919	2.5296	3.0820	2.5296	1.7607	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.418	C1	C2	H7	111.418
C1	C2	H8	111.418	C2	C1	H3	111.418
C2	C1	H4	111.418	C2	C1	H5	111.418
H3	C1	H4	107.456	H3	C1	H5	107.456
H4	C1	H5	107.456	H6	C2	H7	107.456
H6	C2	H8	107.456	H7	C2	H8	107.456

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBE1PBE/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	-0.238
2	C	-0.238
3	H	0.079
4	H	0.079
5	H	0.079
6	H	0.079
7	H	0.079
8	H	0.079

<r²>	30.591
(<r²>)^1/2	5.531

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₆ (Ethane)