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	hartrees
Energy at 0K	-79.729542
Energy at 298.15K	-79.735410
HF Energy	-79.729542
Nuclear repulsion energy	42.032984

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	2970	2936	0.00	297.23	0.01	0.01
2	A_1g	1378	1362	0.00	3.50	0.69	0.81
3	A_1g	989	978	0.00	9.75	0.24	0.39
4	A_1u	304	301	0.00	0.00	0.00	0.00
5	A_2u	2972	2938	59.37	0.00	0.00	0.00
6	A_2u	1362	1346	2.51	0.00	0.00	0.00
7	E_g	3024	2990	0.00	144.91	0.75	0.86
7	E_g	3024	2990	0.00	144.90	0.75	0.86
8	E_g	1457	1441	0.00	27.79	0.75	0.86
8	E_g	1457	1441	0.00	27.79	0.75	0.86
9	E_g	1180	1166	0.00	0.55	0.75	0.86
9	E_g	1180	1166	0.00	0.55	0.75	0.86
10	E_u	3049	3014	60.46	0.00	0.00	0.00
10	E_u	3049	3014	60.46	0.00	0.00	0.00
11	E_u	1458	1441	12.25	0.00	0.00	0.00
11	E_u	1458	1441	12.25	0.00	0.00	0.00
12	E_u	804	795	5.13	0.00	0.00	0.00
12	E_u	804	795	5.13	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.024	1.167
H4	-0.887	-0.512	1.167
H5	0.887	-0.512	1.167
H6	0.000	-1.024	-1.167
H7	-0.887	0.512	-1.167
H8	0.887	0.512	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5293	1.1002	1.1002	1.1002	2.1863	2.1863	2.1863
C2	1.5293		2.1863	2.1863	2.1863	1.1002	1.1002	1.1002
H3	1.1002	2.1863		1.7735	1.7735	3.1052	2.5489	2.5489
H4	1.1002	2.1863	1.7735		1.7735	2.5489	2.5489	3.1052
H5	1.1002	2.1863	1.7735	1.7735		2.5489	3.1052	2.5489
H6	2.1863	1.1002	3.1052	2.5489	2.5489		1.7735	1.7735
H7	2.1863	1.1002	2.5489	2.5489	3.1052	1.7735		1.7735
H8	2.1863	1.1002	2.5489	3.1052	2.5489	1.7735	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.456	C1	C2	H7	111.456
C1	C2	H8	111.456	C2	C1	H3	111.456
C2	C1	H4	111.456	C2	C1	H5	111.456
H3	C1	H4	107.416	H3	C1	H5	107.416
H4	C1	H5	107.416	H6	C2	H7	107.416
H6	C2	H8	107.416	H7	C2	H8	107.416

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: PBEPBEultrafine/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	-0.359
2	C	-0.359
3	H	0.120
4	H	0.120
5	H	0.120
6	H	0.120
7	H	0.120
8	H	0.120

<r²>	31.025
(<r²>)^1/2	5.570

All results from a given calculation for C2H6 (Ethane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₆ (Ethane)