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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	-79.583282
Energy at 298.15K	-79.589202
HF Energy	-79.234119
Nuclear repulsion energy	41.832812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3047	2904
2	A_1g	1425	1358
3	A_1g	1025	977
4	A_1u	325	310
5	A_2u	3041	2899
6	A_2u	1393	1328
7	E_g	3114	2968
7	E_g	3114	2968
8	E_g	1492	1422
8	E_g	1491	1422
9	E_g	1217	1160
9	E_g	1216	1159
10	E_u	3136	2988
10	E_u	3135	2988
11	E_u	1495	1425
11	E_u	1494	1424
12	E_u	816	777
12	E_u	816	777

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.032	1.168
H4	-0.893	-0.516	1.168
H5	0.893	-0.516	1.168
H6	0.000	-1.032	-1.168
H7	-0.893	0.516	-1.168
H8	0.893	0.516	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5358	1.1066	1.1066	1.1066	2.1940	2.1940	2.1940
C2	1.5358		2.1940	2.1940	2.1940	1.1066	1.1066	1.1066
H3	1.1066	2.1940		1.7869	1.7869	3.1173	2.5543	2.5543
H4	1.1066	2.1940	1.7869		1.7869	2.5543	2.5543	3.1173
H5	1.1066	2.1940	1.7869	1.7869		2.5543	3.1173	2.5543
H6	2.1940	1.1066	3.1173	2.5543	2.5543		1.7869	1.7869
H7	2.1940	1.1066	2.5543	2.5543	3.1173	1.7869		1.7869
H8	2.1940	1.1066	2.5543	3.1173	2.5543	1.7869	1.7869

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD(T)/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	111.214	C1	C2	H7	111.214
C1	C2	H8	111.214	C2	C1	H3	111.214
C2	C1	H4	111.214	C2	C1	H5	111.214
H3	C1	H4	107.674	H3	C1	H5	107.674
H4	C1	H5	107.674	H6	C2	H7	107.674
H6	C2	H8	107.674	H7	C2	H8	107.674

	hartrees
Energy at 0K	-79.578291
Energy at 298.15K
HF Energy	-79.228859
Nuclear repulsion energy	41.656845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3057	2914
2	A₁'	1437	1369
3	A₁'	1019	971
4	A₁"	320i	305i
5	A₂"	3046	2903
6	A₂"	1389	1324
7	E'	3139	2991
7	E'	3139	2991
8	E'	1497	1427
8	E'	1497	1426
9	E'	888	847
9	E'	888	847
10	E"	3119	2972
10	E"	3119	2972
11	E"	1489	1419
11	E"	1488	1418
12	E"	1164	1109
12	E"	1163	1109

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
C2	0.000	0.000	-0.775
H3	0.000	1.027	1.184
H4	-0.890	-0.514	1.184
H5	0.890	-0.514	1.184
H6	0.000	1.027	-1.184
H7	0.890	-0.514	-1.184
H8	-0.890	-0.514	-1.184

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5502	1.1058	1.1058	1.1058	2.2122	2.2122	2.2122
C2	1.5502		2.2122	2.2122	2.2122	1.1058	1.1058	1.1058
H3	1.1058	2.2122		1.7795	1.7795	2.3682	2.9622	2.9622
H4	1.1058	2.2122	1.7795		1.7795	2.9622	2.9622	2.3682
H5	1.1058	2.2122	1.7795	1.7795		2.9622	2.3682	2.9622
H6	2.2122	1.1058	2.3682	2.9622	2.9622		1.7795	1.7795
H7	2.2122	1.1058	2.9622	2.9622	2.3682	1.7795		1.7795
H8	2.2122	1.1058	2.9622	2.3682	2.9622	1.7795	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.708	C1	C2	H7	111.708
C1	C2	H8	111.708	C2	C1	H3	111.708
C2	C1	H4	111.708	C2	C1	H5	111.708
H3	C1	H4	107.145	H3	C1	H5	107.145
H4	C1	H5	107.145	H6	C2	H7	107.145
H6	C2	H8	107.145	H7	C2	H8	107.145

All results from a given calculation for C2H6 (Ethane)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)