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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	-79.597970
Energy at 298.15K	-79.603869
HF Energy	-79.236368
Nuclear repulsion energy	41.805173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3024	2910
2	A_1g	1408	1355
3	A_1g	1012	974
4	A_1u	312	301
5	A_2u	3019	2906
6	A_2u	1380	1328
7	E_g	3085	2969
7	E_g	3085	2969
8	E_g	1483	1427
8	E_g	1482	1427
9	E_g	1206	1161
9	E_g	1206	1161
10	E_u	3106	2990
10	E_u	3106	2990
11	E_u	1485	1429
11	E_u	1484	1428
12	E_u	809	778
12	E_u	809	778

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		1.5405	1.1055	1.1055	1.1055	2.1962	2.1962	2.1962
C2	1.5405		2.1962	2.1962	2.1962	1.1055	1.1055	1.1055
H3	1.1055	2.1962		1.7860	1.7860	3.1173	2.5549	2.5549
H4	1.1055	2.1962	1.7860		1.7860	2.5549	2.5549	3.1173
H5	1.1055	2.1962	1.7860	1.7860		2.5549	3.1173	2.5549
H6	2.1962	1.1055	3.1173	2.5549	2.5549		1.7860	1.7860
H7	2.1962	1.1055	2.5549	2.5549	3.1173	1.7860		1.7860
H8	2.1962	1.1055	2.5549	3.1173	2.5549	1.7860	1.7860

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD(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	-79.593341
Energy at 298.15K
HF Energy	-79.231214
Nuclear repulsion energy	41.636222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3034	2921
2	A₁'	1427	1374
3	A₁'	1009	971
4	A₁"	309i	298i
5	A₂"	3024	2910
6	A₂"	1373	1321
7	E'	3111	2994
7	E'	3111	2994
8	E'	1489	1433
8	E'	1488	1432
9	E'	886	853
9	E'	886	852
10	E"	3088	2972
10	E"	3088	2972
11	E"	1477	1421
11	E"	1476	1421
12	E"	1156	1113
12	E"	1156	1113

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		1.5541	1.1046	1.1046	1.1046	2.2144	2.2144	2.2144
C2	1.5541		2.2144	2.2144	2.2144	1.1046	1.1046	1.1046
H3	1.1046	2.2144		1.7780	1.7780	2.3701	2.9629	2.9629
H4	1.1046	2.2144	1.7780		1.7780	2.9629	2.9629	2.3701
H5	1.1046	2.2144	1.7780	1.7780		2.9629	2.3701	2.9629
H6	2.2144	1.1046	2.3701	2.9629	2.9629		1.7780	1.7780
H7	2.2144	1.1046	2.9629	2.9629	2.3701	1.7780		1.7780
H8	2.2144	1.1046	2.9629	2.3701	2.9629	1.7780	1.7780

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	107.181	H3	C1	H5	107.181
H4	C1	H5	107.181	H6	C2	H7	107.181
H6	C2	H8	107.181	H7	C2	H8	107.181

All results from a given calculation for C2H6 (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)