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	hartrees
Energy at 0K	-79.722374
Energy at 298.15K	-79.728302
HF Energy	-79.621750
Nuclear repulsion energy	42.034339

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	3063	2936	0.00	256.29	0.01	0.02
2	A_1g	1427	1368	0.00	3.15	0.75	0.86
3	A_1g	1026	984	0.00	10.78	0.28	0.44
4	A_1u	325	311	0.00	0.00	0.00	0.00
5	A_2u	3059	2932	57.87	0.00	0.01	0.02
6	A_2u	1400	1341	0.00	0.00	0.00	0.00
7	E_g	3126	2996	0.00	150.87	0.75	0.86
7	E_g	3126	2996	0.00	150.87	0.75	0.86
8	E_g	1494	1432	0.00	29.37	0.75	0.86
8	E_g	1494	1432	0.00	29.37	0.75	0.86
9	E_g	1220	1169	0.00	0.96	0.75	0.86
9	E_g	1220	1169	0.00	0.96	0.75	0.86
10	E_u	3149	3018	61.87	0.00	0.00	0.00
10	E_u	3149	3018	61.87	0.00	0.00	0.00
11	E_u	1496	1434	7.29	0.00	0.00	0.00
11	E_u	1496	1434	7.29	0.00	0.75	0.86
12	E_u	826	792	3.90	0.00	0.00	0.00
12	E_u	826	792	3.90	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	1.025	1.165
H4	-0.888	-0.513	1.165
H5	0.888	-0.513	1.165
H6	0.000	-1.025	-1.165
H7	-0.888	0.513	-1.165
H8	0.888	0.513	-1.165

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5280	1.1011	1.1011	1.1011	2.1849	2.1849	2.1849
C2	1.5280		2.1849	2.1849	2.1849	1.1011	1.1011	1.1011
H3	1.1011	2.1849		1.7760	1.7760	3.1044	2.5462	2.5462
H4	1.1011	2.1849	1.7760		1.7760	2.5462	2.5462	3.1044
H5	1.1011	2.1849	1.7760	1.7760		2.5462	3.1044	2.5462
H6	2.1849	1.1011	3.1044	2.5462	2.5462		1.7760	1.7760
H7	2.1849	1.1011	2.5462	2.5462	3.1044	1.7760		1.7760
H8	2.1849	1.1011	2.5462	3.1044	2.5462	1.7760	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.376	C1	C2	H7	111.376
C1	C2	H8	111.376	C2	C1	H3	111.376
C2	C1	H4	111.376	C2	C1	H5	111.376
H3	C1	H4	107.501	H3	C1	H5	107.501
H4	C1	H5	107.501	H6	C2	H7	107.501
H6	C2	H8	107.501	H7	C2	H8	107.501

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)