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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1g
1	2	no	D3H	¹A₁^'

	hartrees
Energy at 0K	-79.655644
Energy at 298.15K	-79.661580
HF Energy	-79.257485
Nuclear repulsion energy	42.212924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3049	2915
2	A_1g	1452	1389
3	A_1g	1012	968
4	A_1u	324	310
5	A_2u	3046	2912
6	A_2u	1427	1364
7	E_g	3108	2972
7	E_g	3108	2972
8	E_g	1510	1443
8	E_g	1509	1443
9	E_g	1240	1185
9	E_g	1240	1185
10	E_u	3132	2994
10	E_u	3132	2994
11	E_u	1514	1447
11	E_u	1513	1447
12	E_u	829	792
12	E_u	828	792

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.019	1.159
H4	-0.883	-0.510	1.159
H5	0.883	-0.510	1.159
H6	0.000	-1.019	-1.159
H7	-0.883	0.510	-1.159
H8	0.883	0.510	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5293	1.0927	1.0927	1.0927	2.1766	2.1766	2.1766
C2	1.5293		2.1766	2.1766	2.1766	1.0927	1.0927	1.0927
H3	1.0927	2.1766		1.7653	1.7653	3.0862	2.5315	2.5315
H4	1.0927	2.1766	1.7653		1.7653	2.5315	2.5315	3.0862
H5	1.0927	2.1766	1.7653	1.7653		2.5315	3.0862	2.5315
H6	2.1766	1.0927	3.0862	2.5315	2.5315		1.7653	1.7653
H7	2.1766	1.0927	2.5315	2.5315	3.0862	1.7653		1.7653
H8	2.1766	1.0927	2.5315	3.0862	2.5315	1.7653	1.7653

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.133	C1	C2	H7	111.133
C1	C2	H8	111.133	C2	C1	H3	111.133
C2	C1	H4	111.133	C2	C1	H5	111.133
H3	C1	H4	107.759	H3	C1	H5	107.759
H4	C1	H5	107.759	H6	C2	H7	107.759
H6	C2	H8	107.759	H7	C2	H8	107.759

	hartrees
Energy at 0K	-79.650758
Energy at 298.15K
HF Energy	-79.252690
Nuclear repulsion energy	42.045309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3061	2926
2	A₁'	1467	1402
3	A₁'	1007	963
4	A₁"	322i	308i
5	A₂"	3052	2918
6	A₂"	1420	1358
7	E'	3137	2999
7	E'	3137	2999
8	E'	1520	1453
8	E'	1519	1453
9	E'	905	865
9	E'	904	865
10	E"	3116	2979
10	E"	3116	2979
11	E"	1491	1425
11	E"	1490	1424
12	E"	1178	1126
12	E"	1178	1126

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
H3	0.000	1.015	1.173
H4	-0.879	-0.508	1.173
H5	0.879	-0.508	1.173
H6	0.000	1.015	-1.173
H7	0.879	-0.508	-1.173
H8	-0.879	-0.508	-1.173

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5431	1.0918	1.0918	1.0918	2.1938	2.1938	2.1938
C2	1.5431		2.1938	2.1938	2.1938	1.0918	1.0918	1.0918
H3	1.0918	2.1938		1.7583	1.7583	2.3466	2.9323	2.9323
H4	1.0918	2.1938	1.7583		1.7584	2.9323	2.9323	2.3466
H5	1.0918	2.1938	1.7583	1.7584		2.9323	2.3466	2.9323
H6	2.1938	1.0918	2.3466	2.9323	2.9323		1.7583	1.7583
H7	2.1938	1.0918	2.9323	2.9323	2.3466	1.7583		1.7584
H8	2.1938	1.0918	2.9323	2.3466	2.9323	1.7583	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.590	C1	C2	H7	111.590
C1	C2	H8	111.590	C2	C1	H3	111.590
C2	C1	H4	111.590	C2	C1	H5	111.590
H3	C1	H4	107.272	H3	C1	H5	107.272
H4	C1	H5	107.272	H6	C2	H7	107.272
H6	C2	H8	107.272	H7	C2	H8	107.272

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)