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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	-79.575979
Energy at 298.15K	-79.581940
HF Energy	-79.238160
Nuclear repulsion energy	42.299569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3121	2926	0.00
2	A_1g	1494	1401	0.00
3	A_1g	1044	979	0.00
4	A_1u	330	309	0.00
5	A_2u	3119	2925	51.57
6	A_2u	1464	1373	0.13
7	E_g	3191	2992	0.00
7	E_g	3191	2992	0.00
8	E_g	1563	1466	0.00
8	E_g	1563	1466	0.00
9	E_g	1271	1192	0.00
9	E_g	1271	1192	0.00
10	E_u	3212	3011	68.36
10	E_u	3212	3011	68.36
11	E_u	1569	1471	5.42
11	E_u	1569	1471	5.42
12	E_u	845	792	2.54
12	E_u	845	792	2.54

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	1.157
H4	-0.880	-0.508	1.157
H5	0.880	-0.508	1.157
H6	0.000	-1.017	-1.157
H7	-0.880	0.508	-1.157
H8	0.880	0.508	-1.157

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5266	1.0900	1.0900	1.0900	2.1726	2.1726	2.1726
C2	1.5266		2.1726	2.1726	2.1726	1.0900	1.0900	1.0900
H3	1.0900	2.1726		1.7607	1.7607	3.0800	2.5271	2.5271
H4	1.0900	2.1726	1.7607		1.7607	2.5271	2.5271	3.0800
H5	1.0900	2.1726	1.7607	1.7607		2.5271	3.0800	2.5271
H6	2.1726	1.0900	3.0800	2.5271	2.5271		1.7607	1.7607
H7	2.1726	1.0900	2.5271	2.5271	3.0800	1.7607		1.7607
H8	2.1726	1.0900	2.5271	3.0800	2.5271	1.7607	1.7607

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCD/6-31G**

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	111.162	C1	C2	H7	111.162
C1	C2	H8	111.162	C2	C1	H3	111.162
C2	C1	H4	111.162	C2	C1	H5	111.162
H3	C1	H4	107.729	H3	C1	H5	107.729
H4	C1	H5	107.729	H6	C2	H7	107.729
H6	C2	H8	107.729	H7	C2	H8	107.729

	hartrees
Energy at 0K	-79.571013
Energy at 298.15K
HF Energy	-79.233342
Nuclear repulsion energy	42.133067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3132	2937	0.00
2	A₁'	1511	1416	0.00
3	A₁'	1040	976	0.00
4	A₁"	322i	302i	0.00
5	A₂"	3125	2930	54.44
6	A₂"	1460	1369	0.05
7	E'	3216	3015	59.74
7	E'	3216	3015	59.74
8	E'	1573	1475	6.30
8	E'	1573	1475	6.30
9	E'	929	871	2.18
9	E'	929	871	2.18
10	E"	3197	2998	0.00
10	E"	3197	2998	0.00
11	E"	1559	1462	0.00
11	E"	1559	1462	0.00
12	E"	1213	1138	0.00
12	E"	1213	1138	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.012	1.172
H4	-0.877	-0.506	1.172
H5	0.877	-0.506	1.172
H6	0.000	1.012	-1.172
H7	0.877	-0.506	-1.172
H8	-0.877	-0.506	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5399	1.0892	1.0892	1.0892	2.1898	2.1898	2.1898
C2	1.5399		2.1898	2.1898	2.1898	1.0892	1.0892	1.0892
H3	1.0892	2.1898		1.7536	1.7536	2.3435	2.9269	2.9269
H4	1.0892	2.1898	1.7536		1.7536	2.9269	2.9269	2.3435
H5	1.0892	2.1898	1.7536	1.7536		2.9269	2.3435	2.9269
H6	2.1898	1.0892	2.3435	2.9269	2.9269		1.7536	1.7536
H7	2.1898	1.0892	2.9269	2.9269	2.3435	1.7536		1.7536
H8	2.1898	1.0892	2.9269	2.3435	2.9269	1.7536	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.645	C1	C2	H7	111.645
C1	C2	H8	111.645	C2	C1	H3	111.645
C2	C1	H4	111.645	C2	C1	H5	111.645
H3	C1	H4	107.213	H3	C1	H5	107.213
H4	C1	H5	107.213	H6	C2	H7	107.213
H6	C2	H8	107.213	H7	C2	H8	107.213

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)