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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	-79.618767
Energy at 298.15K	-79.624693
HF Energy	-79.241546
Nuclear repulsion energy	42.193487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3087	2925	0.00
2	A_1g	1457	1381	0.00
3	A_1g	1026	972	0.00
4	A_1u	314	297	0.00
5	A_2u	3086	2924	43.76
6	A_2u	1436	1360	0.56
7	E_g	3151	2985	0.00
7	E_g	3151	2985	0.00
8	E_g	1536	1455	0.00
8	E_g	1536	1455	0.00
9	E_g	1243	1177	0.00
9	E_g	1243	1177	0.00
10	E_u	3173	3006	51.41
10	E_u	3173	3006	51.41
11	E_u	1539	1458	6.26
11	E_u	1539	1458	6.26
12	E_u	832	788	3.60
12	E_u	832	788	3.60

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	1.160
H4	-0.882	-0.509	1.160
H5	0.882	-0.509	1.160
H6	0.000	-1.019	-1.160
H7	-0.882	0.509	-1.160
H8	0.882	0.509	-1.160

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5304	1.0927	1.0927	1.0927	2.1785	2.1785	2.1785
C2	1.5304		2.1785	2.1785	2.1785	1.0927	1.0927	1.0927
H3	1.0927	2.1785		1.7644	1.7644	3.0883	2.5347	2.5347
H4	1.0927	2.1785	1.7644		1.7644	2.5347	2.5347	3.0883
H5	1.0927	2.1785	1.7644	1.7644		2.5347	3.0883	2.5347
H6	2.1785	1.0927	3.0883	2.5347	2.5347		1.7644	1.7644
H7	2.1785	1.0927	2.5347	2.5347	3.0883	1.7644		1.7644
H8	2.1785	1.0927	2.5347	3.0883	2.5347	1.7644	1.7644

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD/6-31G(2df,p)

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	111.209	C1	C2	H7	111.209
C1	C2	H8	111.209	C2	C1	H3	111.209
C2	C1	H4	111.209	C2	C1	H5	111.209
H3	C1	H4	107.679	H3	C1	H5	107.679
H4	C1	H5	107.679	H6	C2	H7	107.679
H6	C2	H8	107.679	H7	C2	H8	107.679

	hartrees
Energy at 0K	-79.614285
Energy at 298.15K
HF Energy	-79.236634
Nuclear repulsion energy	42.029869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3100	2937	0.00
2	A₁'	1476	1398	0.00
3	A₁'	1025	971	0.00
4	A₁"	305i	289i	0.00
5	A₂"	3093	2930	45.18
6	A₂"	1434	1359	0.25
7	E'	3178	3011	43.99
7	E'	3178	3011	44.00
8	E'	1545	1463	7.41
8	E'	1545	1463	7.41
9	E'	910	862	2.89
9	E'	910	862	2.89
10	E"	3158	2992	0.00
10	E"	3158	2992	0.00
11	E"	1535	1454	0.00
11	E"	1535	1454	0.00
12	E"	1197	1134	0.00
12	E"	1197	1134	0.00

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	1.175
H4	-0.879	-0.507	1.175
H5	0.879	-0.507	1.175
H6	0.000	1.015	-1.175
H7	0.879	-0.507	-1.175
H8	-0.879	-0.507	-1.175

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5440	1.0917	1.0917	1.0917	2.1954	2.1954	2.1954
C2	1.5440		2.1954	2.1954	2.1954	1.0917	1.0917	1.0917
H3	1.0917	2.1954		1.7574	1.7574	2.3498	2.9343	2.9343
H4	1.0917	2.1954	1.7574		1.7574	2.9343	2.9343	2.3498
H5	1.0917	2.1954	1.7574	1.7574		2.9343	2.3498	2.9343
H6	2.1954	1.0917	2.3498	2.9343	2.9343		1.7574	1.7574
H7	2.1954	1.0917	2.9343	2.9343	2.3498	1.7574		1.7574
H8	2.1954	1.0917	2.9343	2.3498	2.9343	1.7574	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.657	C1	C2	H7	111.657
C1	C2	H8	111.657	C2	C1	H3	111.657
C2	C1	H4	111.657	C2	C1	H5	111.657
H3	C1	H4	107.199	H3	C1	H5	107.199
H4	C1	H5	107.199	H6	C2	H7	107.199
H6	C2	H8	107.199	H7	C2	H8	107.199

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)