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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	-79.674445
Energy at 298.15K	-79.680356
HF Energy	-79.259787
Nuclear repulsion energy	42.235092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3040	2963
2	A_1g	1428	1392
3	A_1g	1015	989
4	A_1u	309	301
5	A_2u	3038	2962
6	A_2u	1407	1372
7	E_g	3097	3019
7	E_g	3097	3019
8	E_g	1511	1473
8	E_g	1511	1473
9	E_g	1225	1194
9	E_g	1225	1194
10	E_u	3120	3041
10	E_u	3120	3041
11	E_u	1513	1475
11	E_u	1512	1474
12	E_u	821	800
12	E_u	821	800

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.018	1.159
H4	-0.881	-0.509	1.159
H5	0.881	-0.509	1.159
H6	0.000	-1.018	-1.159
H7	-0.881	0.509	-1.159
H8	0.881	0.509	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5286	1.0919	1.0919	1.0919	2.1764	2.1764	2.1764
C2	1.5286		2.1764	2.1764	2.1764	1.0919	1.0919	1.0919
H3	1.0919	2.1764		1.7630	1.7630	3.0856	2.5324	2.5324
H4	1.0919	2.1764	1.7630		1.7630	2.5324	2.5324	3.0856
H5	1.0919	2.1764	1.7630	1.7630		2.5324	3.0856	2.5324
H6	2.1764	1.0919	3.0856	2.5324	2.5324		1.7630	1.7630
H7	2.1764	1.0919	2.5324	2.5324	3.0856	1.7630		1.7630
H8	2.1764	1.0919	2.5324	3.0856	2.5324	1.7630	1.7630

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD(T)/cc-pVTZ

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	111.216	C1	C2	H7	111.216
C1	C2	H8	111.216	C2	C1	H3	111.216
C2	C1	H4	111.216	C2	C1	H5	111.216
H3	C1	H4	107.671	H3	C1	H5	107.671
H4	C1	H5	107.671	H6	C2	H7	107.671
H6	C2	H8	107.671	H7	C2	H8	107.671

	hartrees
Energy at 0K	-79.669979
Energy at 298.15K
HF Energy	-79.254953
Nuclear repulsion energy	42.068329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3054	2977
2	A₁'	1442	1405
3	A₁'	1010	985
4	A₁"	309i	301i
5	A₂"	3045	2968
6	A₂"	1400	1365
7	E'	3127	3048
7	E'	3127	3048
8	E'	1519	1481
8	E'	1518	1480
9	E'	894	872
9	E'	894	872
10	E"	3105	3027
10	E"	3105	3027
11	E"	1508	1470
11	E"	1507	1469
12	E"	1174	1145
12	E"	1174	1144

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
H3	0.000	1.014	1.174
H4	-0.878	-0.507	1.174
H5	0.878	-0.507	1.174
H6	0.000	1.014	-1.174
H7	0.878	-0.507	-1.174
H8	-0.878	-0.507	-1.174

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5428	1.0908	1.0908	1.0908	2.1934	2.1934	2.1934
C2	1.5428		2.1934	2.1934	2.1934	1.0908	1.0908	1.0908
H3	1.0908	2.1934		1.7561	1.7561	2.3471	2.9314	2.9314
H4	1.0908	2.1934	1.7561		1.7561	2.9314	2.9314	2.3471
H5	1.0908	2.1934	1.7561	1.7561		2.9314	2.3471	2.9314
H6	2.1934	1.0908	2.3471	2.9314	2.9314		1.7561	1.7561
H7	2.1934	1.0908	2.9314	2.9314	2.3471	1.7561		1.7561
H8	2.1934	1.0908	2.9314	2.3471	2.9314	1.7561	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.636	C1	C2	H7	111.636
C1	C2	H8	111.636	C2	C1	H3	111.636
C2	C1	H4	111.636	C2	C1	H5	111.636
H3	C1	H4	107.222	H3	C1	H5	107.222
H4	C1	H5	107.222	H6	C2	H7	107.222
H6	C2	H8	107.222	H7	C2	H8	107.222

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)