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	hartrees
Energy at 0K	-79.707397
Energy at 298.15K	-79.713333
HF Energy	-79.620164
Nuclear repulsion energy	42.198053

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	3083	2926	0.00	201.55	0.01	0.03
2	A_1g	1476	1401	0.00	7.01	0.74	0.85
3	A_1g	1027	975	0.00	9.35	0.30	0.46
4	A_1u	321	305	0.00	0.00	0.00	0.00
5	A_2u	3083	2927	54.50	0.00	0.01	0.03
6	A_2u	1452	1378	0.54	0.00	0.00	0.00
7	E_g	3142	2982	0.00	130.08	0.75	0.86
7	E_g	3142	2982	0.00	130.08	0.75	0.86
8	E_g	1553	1475	0.00	39.13	0.75	0.86
8	E_g	1553	1475	0.00	39.13	0.75	0.86
9	E_g	1256	1192	0.00	3.31	0.75	0.86
9	E_g	1256	1192	0.00	3.31	0.75	0.86
10	E_u	3165	3004	68.53	0.00	0.00	0.00
10	E_u	3165	3004	68.53	0.00	0.00	0.00
11	E_u	1559	1479	7.55	0.00	0.00	0.00
11	E_u	1559	1479	7.55	0.00	0.00	0.00
12	E_u	842	799	4.32	0.00	0.00	0.00
12	E_u	842	799	4.32	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	1.019	1.161
H4	-0.883	-0.510	1.161
H5	0.883	-0.510	1.161
H6	0.000	-1.019	-1.161
H7	-0.883	0.510	-1.161
H8	0.883	0.510	-1.161

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5280	1.0937	1.0937	1.0937	2.1779	2.1779	2.1779
C2	1.5280		2.1779	2.1779	2.1779	1.0937	1.0937	1.0937
H3	1.0937	2.1779		1.7653	1.7653	3.0893	2.5352	2.5352
H4	1.0937	2.1779	1.7653		1.7653	2.5352	2.5352	3.0893
H5	1.0937	2.1779	1.7653	1.7653		2.5352	3.0893	2.5352
H6	2.1779	1.0937	3.0893	2.5352	2.5352		1.7653	1.7653
H7	2.1779	1.0937	2.5352	2.5352	3.0893	1.7653		1.7653
H8	2.1779	1.0937	2.5352	3.0893	2.5352	1.7653	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.264	C1	C2	H7	111.264
C1	C2	H8	111.264	C2	C1	H3	111.264
C2	C1	H4	111.264	C2	C1	H5	111.264
H3	C1	H4	107.620	H3	C1	H5	107.620
H4	C1	H5	107.620	H6	C2	H7	107.620
H6	C2	H8	107.620	H7	C2	H8	107.620

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP/6-31G*

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	-0.449
2	C	-0.449
3	H	0.150
4	H	0.150
5	H	0.150
6	H	0.150
7	H	0.150
8	H	0.150

<r²>	30.673
(<r²>)^1/2	5.538

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)