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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	-79.603664
Energy at 298.15K	-79.609565
HF Energy	-79.236495
Nuclear repulsion energy	41.841569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3028	2941
2	A_1g	1410	1370
3	A_1g	1013	984
4	A_1u	313	304
5	A_2u	3024	2937
6	A_2u	1382	1342
7	E_g	3091	3002
7	E_g	3091	3002
8	E_g	1485	1442
8	E_g	1484	1442
9	E_g	1207	1173
9	E_g	1207	1173
10	E_u	3112	3022
10	E_u	3112	3022
11	E_u	1487	1444
11	E_u	1486	1443
12	E_u	810	786
12	E_u	810	786

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.030	1.168
H4	-0.892	-0.515	1.168
H5	0.892	-0.515	1.168
H6	0.000	-1.030	-1.168
H7	-0.892	0.515	-1.168
H8	0.892	0.515	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5392	1.1045	1.1045	1.1045	2.1943	2.1943	2.1943
C2	1.5392		2.1943	2.1943	2.1943	1.1045	1.1045	1.1045
H3	1.1045	2.1943		1.7844	1.7844	3.1146	2.5527	2.5527
H4	1.1045	2.1943	1.7844		1.7844	2.5527	2.5527	3.1146
H5	1.1045	2.1943	1.7844	1.7844		2.5527	3.1146	2.5527
H6	2.1943	1.1045	3.1146	2.5527	2.5527		1.7844	1.7844
H7	2.1943	1.1045	2.5527	2.5527	3.1146	1.7844		1.7844
H8	2.1943	1.1045	2.5527	3.1146	2.5527	1.7844	1.7844

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD(T)=FULL/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	111.132	C1	C2	H7	111.132
C1	C2	H8	111.132	C2	C1	H3	111.132
C2	C1	H4	111.132	C2	C1	H5	111.132
H3	C1	H4	107.761	H3	C1	H5	107.761
H4	C1	H5	107.761	H6	C2	H7	107.761
H6	C2	H8	107.761	H7	C2	H8	107.761

	hartrees
Energy at 0K	-79.599027
Energy at 298.15K
HF Energy	-79.231340
Nuclear repulsion energy	41.672375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3039	2952
2	A₁'	1429	1388
3	A₁'	1010	981
4	A₁"	310i	301i
5	A₂"	3028	2941
6	A₂"	1375	1335
7	E'	3116	3027
7	E'	3116	3026
8	E'	1491	1448
8	E'	1490	1447
9	E'	887	861
9	E'	887	861
10	E"	3094	3005
10	E"	3094	3004
11	E"	1479	1436
11	E"	1478	1436
12	E"	1157	1124
12	E"	1157	1124

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
H3	0.000	1.026	1.184
H4	-0.888	-0.513	1.184
H5	0.888	-0.513	1.184
H6	0.000	1.026	-1.184
H7	0.888	-0.513	-1.184
H8	-0.888	-0.513	-1.184

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5528	1.1036	1.1036	1.1036	2.2125	2.2125	2.2125
C2	1.5528		2.2125	2.2125	2.2125	1.1036	1.1036	1.1036
H3	1.1036	2.2125		1.7764	1.7764	2.3682	2.9604	2.9604
H4	1.1036	2.2125	1.7764		1.7764	2.9604	2.9604	2.3682
H5	1.1036	2.2125	1.7764	1.7764		2.9604	2.3682	2.9604
H6	2.2125	1.1036	2.3682	2.9604	2.9604		1.7764	1.7764
H7	2.2125	1.1036	2.9604	2.9604	2.3682	1.7764		1.7764
H8	2.2125	1.1036	2.9604	2.3682	2.9604	1.7764	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.678	C1	C2	H7	111.678
C1	C2	H8	111.678	C2	C1	H3	111.678
C2	C1	H4	111.678	C2	C1	H5	111.678
H3	C1	H4	107.177	H3	C1	H5	107.177
H4	C1	H5	107.177	H6	C2	H7	107.177
H6	C2	H8	107.177	H7	C2	H8	107.177

All results from a given calculation for C2H6 (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)