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	hartrees
Energy at 0K	-79.730978
Energy at 298.15K	-79.736890
HF Energy	-79.626155
Nuclear repulsion energy	42.063786

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	3057	2940	0.00	343.49	0.00	0.01
2	A_1g	1416	1362	0.00	0.09	0.09	0.16
3	A_1g	1018	979	0.00	14.00	0.18	0.31
4	A_1u	314	302	0.00	0.00	0.00	0.00
5	A_2u	3054	2938	59.54	0.00	0.00	0.00
6	A_2u	1389	1336	0.64	0.00	0.00	0.00
7	E_g	3117	2998	0.00	122.41	0.75	0.86
7	E_g	3117	2998	0.00	122.41	0.75	0.86
8	E_g	1489	1432	0.00	9.04	0.75	0.86
8	E_g	1489	1432	0.00	9.04	0.75	0.86
9	E_g	1215	1169	0.00	0.07	0.75	0.86
9	E_g	1215	1169	0.00	0.07	0.75	0.86
10	E_u	3139	3019	65.31	0.00	0.00	0.00
10	E_u	3139	3019	65.31	0.00	0.00	0.00
11	E_u	1491	1434	8.03	0.00	0.75	0.00
11	E_u	1491	1434	8.03	0.00	0.75	0.86
12	E_u	819	787	2.92	0.00	0.00	0.00
12	E_u	819	787	2.92	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	1.163
H4	-0.887	-0.512	1.163
H5	0.887	-0.512	1.163
H6	0.000	-1.024	-1.163
H7	-0.887	0.512	-1.163
H8	0.887	0.512	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5305	1.0986	1.0986	1.0986	2.1835	2.1835	2.1835
C2	1.5305		2.1835	2.1835	2.1835	1.0986	1.0986	1.0986
H3	1.0986	2.1835		1.7736	1.7736	3.0995	2.5419	2.5419
H4	1.0986	2.1835	1.7736		1.7736	2.5419	2.5419	3.0995
H5	1.0986	2.1835	1.7736	1.7736		2.5419	3.0995	2.5419
H6	2.1835	1.0986	3.0995	2.5419	2.5419		1.7736	1.7736
H7	2.1835	1.0986	2.5419	2.5419	3.0995	1.7736		1.7736
H8	2.1835	1.0986	2.5419	3.0995	2.5419	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.240	C1	C2	H7	111.240
C1	C2	H8	111.240	C2	C1	H3	111.240
C2	C1	H4	111.240	C2	C1	H5	111.240
H3	C1	H4	107.646	H3	C1	H5	107.646
H4	C1	H5	107.646	H6	C2	H7	107.646
H6	C2	H8	107.646	H7	C2	H8	107.646

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP=FULL/aug-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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)