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	hartrees
Energy at 0K	-79.745457
Energy at 298.15K	-79.751382
HF Energy	-79.630031
Nuclear repulsion energy	42.255689

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	3075	3075	0.00	200.46	0.01	0.02
2	A_1g	1442	1442	0.00	4.60	0.74	0.85
3	A_1g	1020	1020	0.00	9.83	0.26	0.42
4	A_1u	316	316	0.00	0.00	0.00	0.00
5	A_2u	3076	3076	49.19	0.00	0.01	0.02
6	A_2u	1425	1425	0.21	0.00	0.00	0.00
7	E_g	3136	3136	0.00	120.42	0.75	0.86
7	E_g	3136	3136	0.00	120.42	0.75	0.86
8	E_g	1527	1527	0.00	30.12	0.75	0.86
8	E_g	1527	1527	0.00	30.12	0.75	0.86
9	E_g	1237	1237	0.00	1.99	0.75	0.86
9	E_g	1237	1237	0.00	1.99	0.75	0.86
10	E_u	3160	3160	55.28	0.00	0.00	0.00
10	E_u	3160	3160	55.28	0.00	0.00	0.00
11	E_u	1531	1531	6.26	0.00	0.75	0.86
11	E_u	1531	1531	6.26	0.00	0.75	0.86
12	E_u	831	831	3.96	0.00	0.00	0.00
12	E_u	831	831	3.96	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	1.017	1.160
H4	-0.881	-0.509	1.160
H5	0.881	-0.509	1.160
H6	0.000	-1.017	-1.160
H7	-0.881	0.509	-1.160
H8	0.881	0.509	-1.160

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5268	1.0916	1.0916	1.0916	2.1756	2.1756	2.1756
C2	1.5268		2.1756	2.1756	2.1756	1.0916	1.0916	1.0916
H3	1.0916	2.1756		1.7616	1.7616	3.0853	2.5329	2.5329
H4	1.0916	2.1756	1.7616		1.7616	2.5329	2.5329	3.0853
H5	1.0916	2.1756	1.7616	1.7616		2.5329	3.0853	2.5329
H6	2.1756	1.0916	3.0853	2.5329	2.5329		1.7616	1.7616
H7	2.1756	1.0916	2.5329	2.5329	3.0853	1.7616		1.7616
H8	2.1756	1.0916	2.5329	3.0853	2.5329	1.7616	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.298	C1	C2	H7	111.298
C1	C2	H8	111.298	C2	C1	H3	111.298
C2	C1	H4	111.298	C2	C1	H5	111.298
H3	C1	H4	107.584	H3	C1	H5	107.584
H4	C1	H5	107.584	H6	C2	H7	107.584
H6	C2	H8	107.584	H7	C2	H8	107.584

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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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All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₆ (Ethane)