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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	-79.598111
Energy at 298.15K	-79.604010
HF Energy	-79.236362
Nuclear repulsion energy	41.803266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3023	2956
2	A_1g	1408	1377
3	A_1g	1011	989
4	A_1u	312	305
5	A_2u	3018	2951
6	A_2u	1380	1349
7	E_g	3085	3016
7	E_g	3085	3016
8	E_g	1483	1450
8	E_g	1482	1449
9	E_g	1206	1179
9	E_g	1206	1179
10	E_u	3106	3037
10	E_u	3106	3037
11	E_u	1484	1451
11	E_u	1484	1451
12	E_u	809	791
12	E_u	809	791

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.031	1.169
H4	-0.893	-0.516	1.169
H5	0.893	-0.516	1.169
H6	0.000	-1.031	-1.169
H7	-0.893	0.516	-1.169
H8	0.893	0.516	-1.169

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5406	1.1055	1.1055	1.1055	2.1963	2.1963	2.1963
C2	1.5406		2.1963	2.1963	2.1963	1.1055	1.1055	1.1055
H3	1.1055	2.1963		1.7861	1.7861	3.1174	2.5550	2.5550
H4	1.1055	2.1963	1.7861		1.7861	2.5550	2.5550	3.1174
H5	1.1055	2.1963	1.7861	1.7861		2.5550	3.1174	2.5550
H6	2.1963	1.1055	3.1174	2.5550	2.5550		1.7861	1.7861
H7	2.1963	1.1055	2.5550	2.5550	3.1174	1.7861		1.7861
H8	2.1963	1.1055	2.5550	3.1174	2.5550	1.7861	1.7861

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: QCISD(T)/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	111.130	C1	C2	H7	111.130
C1	C2	H8	111.130	C2	C1	H3	111.130
C2	C1	H4	111.130	C2	C1	H5	111.130
H3	C1	H4	107.763	H3	C1	H5	107.763
H4	C1	H5	107.763	H6	C2	H7	107.763
H6	C2	H8	107.763	H7	C2	H8	107.763

	hartrees
Energy at 0K	-79.593484
Energy at 298.15K
HF Energy	-79.231208
Nuclear repulsion energy	41.634237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3034	2966
2	A₁'	1427	1395
3	A₁'	1008	986
4	A₁"	309i	302i
5	A₂"	3023	2956
6	A₂"	1373	1342
7	E'	3110	3041
7	E'	3110	3041
8	E'	1488	1455
8	E'	1488	1455
9	E'	886	866
9	E'	886	866
10	E"	3088	3019
10	E"	3088	3019
11	E"	1477	1444
11	E"	1476	1443
12	E"	1156	1131
12	E"	1156	1130

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
C2	0.000	0.000	-0.777
H3	0.000	1.027	1.185
H4	-0.889	-0.513	1.185
H5	0.889	-0.513	1.185
H6	0.000	1.027	-1.185
H7	0.889	-0.513	-1.185
H8	-0.889	-0.513	-1.185

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5542	1.1047	1.1047	1.1047	2.2145	2.2145	2.2145
C2	1.5542		2.2145	2.2145	2.2145	1.1047	1.1047	1.1047
H3	1.1047	2.2145		1.7781	1.7781	2.3702	2.9630	2.9630
H4	1.1047	2.2145	1.7781		1.7781	2.9630	2.9630	2.3702
H5	1.1047	2.2145	1.7781	1.7781		2.9630	2.3702	2.9630
H6	2.2145	1.1047	2.3702	2.9630	2.9630		1.7781	1.7781
H7	2.2145	1.1047	2.9630	2.9630	2.3702	1.7781		1.7781
H8	2.2145	1.1047	2.9630	2.3702	2.9630	1.7781	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.674	C1	C2	H7	111.674
C1	C2	H8	111.674	C2	C1	H3	111.674
C2	C1	H4	111.674	C2	C1	H5	111.674
H3	C1	H4	107.182	H3	C1	H5	107.182
H4	C1	H5	107.182	H6	C2	H7	107.182
H6	C2	H8	107.182	H7	C2	H8	107.182

All results from a given calculation for C2H6 (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)