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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	-79.588080
Energy at 298.15K	-79.593995
HF Energy	-79.236579
Nuclear repulsion energy	41.871777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3043	2931	0.00
2	A_1g	1424	1372	0.00
3	A_1g	1022	985	0.00
4	A_1u	316	304	0.00
5	A_2u	3038	2927	58.10
6	A_2u	1394	1343	0.16
7	E_g	3102	2989	0.00
7	E_g	3102	2989	0.00
8	E_g	1493	1439	0.00
8	E_g	1493	1439	0.00
9	E_g	1218	1173	0.00
9	E_g	1218	1173	0.00
10	E_u	3123	3009	69.67
10	E_u	3123	3009	69.67
11	E_u	1495	1441	6.37
11	E_u	1495	1441	6.37
12	E_u	817	787	1.98
12	E_u	817	787	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.030	1.167
H4	-0.892	-0.515	1.167
H5	0.892	-0.515	1.167
H6	0.000	-1.030	-1.167
H7	-0.892	0.515	-1.167
H8	0.892	0.515	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5375	1.1039	1.1039	1.1039	2.1925	2.1925	2.1925
C2	1.5375		2.1925	2.1925	2.1925	1.1039	1.1039	1.1039
H3	1.1039	2.1925		1.7832	1.7832	3.1125	2.5511	2.5511
H4	1.1039	2.1925	1.7832		1.7832	2.5511	2.5511	3.1125
H5	1.1039	2.1925	1.7832	1.7832		2.5511	3.1125	2.5511
H6	2.1925	1.1039	3.1125	2.5511	2.5511		1.7832	1.7832
H7	2.1925	1.1039	2.5511	2.5511	3.1125	1.7832		1.7832
H8	2.1925	1.1039	2.5511	3.1125	2.5511	1.7832	1.7832

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD/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	111.150	C1	C2	H7	111.150
C1	C2	H8	111.150	C2	C1	H3	111.150
C2	C1	H4	111.150	C2	C1	H5	111.150
H3	C1	H4	107.741	H3	C1	H5	107.741
H4	C1	H5	107.741	H6	C2	H7	107.741
H6	C2	H8	107.741	H7	C2	H8	107.741

	hartrees
Energy at 0K	-79.583412
Energy at 298.15K
HF Energy	-79.231422
Nuclear repulsion energy	41.701046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3054	2942	0.00
2	A₁'	1442	1389	0.00
3	A₁'	1019	982	0.00
4	A₁"	309i	298i	0.00
5	A₂"	3042	2931	60.48
6	A₂"	1387	1336	0.04
7	E'	3128	3013	60.35
7	E'	3128	3013	60.35
8	E'	1500	1445	7.61
8	E'	1500	1445	7.61
9	E'	894	861	1.41
9	E'	894	861	1.41
10	E"	3105	2992	0.00
10	E"	3105	2992	0.00
11	E"	1487	1433	0.00
11	E"	1487	1433	0.00
12	E"	1168	1126	0.00
12	E"	1168	1126	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
H3	0.000	1.025	1.183
H4	-0.888	-0.512	1.183
H5	0.888	-0.512	1.183
H6	0.000	1.025	-1.183
H7	0.888	-0.512	-1.183
H8	-0.888	-0.512	-1.183

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5513	1.1030	1.1030	1.1030	2.2108	2.2108	2.2108
C2	1.5513		2.2108	2.2108	2.2108	1.1030	1.1030	1.1030
H3	1.1030	2.2108		1.7752	1.7752	2.3665	2.9584	2.9584
H4	1.1030	2.2108	1.7752		1.7752	2.9584	2.9584	2.3665
H5	1.1030	2.2108	1.7752	1.7752		2.9584	2.3665	2.9584
H6	2.2108	1.1030	2.3665	2.9584	2.9584		1.7752	1.7752
H7	2.2108	1.1030	2.9584	2.9584	2.3665	1.7752		1.7752
H8	2.2108	1.1030	2.9584	2.3665	2.9584	1.7752	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.689	C1	C2	H7	111.689
C1	C2	H8	111.689	C2	C1	H3	111.689
C2	C1	H4	111.689	C2	C1	H5	111.689
H3	C1	H4	107.166	H3	C1	H5	107.166
H4	C1	H5	107.166	H6	C2	H7	107.166
H6	C2	H8	107.166	H7	C2	H8	107.166

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)