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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	-79.586584
Energy at 298.15K	-79.592501
HF Energy	-79.236615
Nuclear repulsion energy	41.879015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3049	2940	0.00
2	A_1g	1426	1375	0.00
3	A_1g	1024	987	0.00
4	A_1u	316	305	0.00
5	A_2u	3045	2937	56.24
6	A_2u	1396	1346	0.23
7	E_g	3112	3002	0.00
7	E_g	3112	3002	0.00
8	E_g	1495	1442	0.00
8	E_g	1495	1442	0.00
9	E_g	1219	1176	0.00
9	E_g	1219	1176	0.00
10	E_u	3133	3022	66.54
10	E_u	3133	3022	66.54
11	E_u	1497	1444	6.65
11	E_u	1497	1444	6.65
12	E_u	818	789	2.07
12	E_u	818	789	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.029	1.167
H4	-0.891	-0.515	1.167
H5	0.891	-0.515	1.167
H6	0.000	-1.029	-1.167
H7	-0.891	0.515	-1.167
H8	0.891	0.515	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5375	1.1035	1.1035	1.1035	2.1924	2.1924	2.1924
C2	1.5375		2.1924	2.1924	2.1924	1.1035	1.1035	1.1035
H3	1.1035	2.1924		1.7824	1.7824	3.1121	2.5511	2.5511
H4	1.1035	2.1924	1.7824		1.7824	2.5511	2.5511	3.1121
H5	1.1035	2.1924	1.7824	1.7824		2.5511	3.1121	2.5511
H6	2.1924	1.1035	3.1121	2.5511	2.5511		1.7824	1.7824
H7	2.1924	1.1035	2.5511	2.5511	3.1121	1.7824		1.7824
H8	2.1924	1.1035	2.5511	3.1121	2.5511	1.7824	1.7824

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCD/aug-cc-pVDZ

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	111.165	C1	C2	H7	111.165
C1	C2	H8	111.165	C2	C1	H3	111.165
C2	C1	H4	111.165	C2	C1	H5	111.165
H3	C1	H4	107.726	H3	C1	H5	107.726
H4	C1	H5	107.726	H6	C2	H7	107.726
H6	C2	H8	107.726	H7	C2	H8	107.726

	hartrees
Energy at 0K	-79.581917
Energy at 298.15K
HF Energy	-79.231466
Nuclear repulsion energy	41.713477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3060	2951	0.00
2	A₁'	1444	1393	0.00
3	A₁'	1022	986	0.00
4	A₁"	309i	299i	0.00
5	A₂"	3050	2941	58.56
6	A₂"	1389	1340	0.08
7	E'	3137	3026	57.47
7	E'	3137	3026	57.47
8	E'	1502	1448	7.91
8	E'	1502	1448	7.91
9	E'	895	863	1.49
9	E'	895	863	1.49
10	E"	3115	3005	0.00
10	E"	3115	3005	0.00
11	E"	1489	1436	0.00
11	E"	1489	1436	0.00
12	E"	1170	1128	0.00
12	E"	1170	1128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
C2	0.000	0.000	-0.775
H3	0.000	1.025	1.183
H4	-0.887	-0.512	1.183
H5	0.887	-0.512	1.183
H6	0.000	1.025	-1.183
H7	0.887	-0.512	-1.183
H8	-0.887	-0.512	-1.183

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5509	1.1026	1.1026	1.1026	2.2103	2.2103	2.2103
C2	1.5509		2.2103	2.2103	2.2103	1.1026	1.1026	1.1026
H3	1.1026	2.2103		1.7745	1.7745	2.3661	2.9576	2.9576
H4	1.1026	2.2103	1.7745		1.7745	2.9576	2.9576	2.3661
H5	1.1026	2.2103	1.7745	1.7745		2.9576	2.3661	2.9576
H6	2.2103	1.1026	2.3661	2.9576	2.9576		1.7745	1.7745
H7	2.2103	1.1026	2.9576	2.9576	2.3661	1.7745		1.7745
H8	2.2103	1.1026	2.9576	2.3661	2.9576	1.7745	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.696	C1	C2	H7	111.696
C1	C2	H8	111.696	C2	C1	H3	111.696
C2	C1	H4	111.696	C2	C1	H5	111.696
H3	C1	H4	107.158	H3	C1	H5	107.158
H4	C1	H5	107.158	H6	C2	H7	107.158
H6	C2	H8	107.158	H7	C2	H8	107.158

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)