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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	-79.664287
Energy at 298.15K	-79.670217
HF Energy	-79.260307
Nuclear repulsion energy	42.279610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3058	2927	0.00
2	A_1g	1448	1386	0.00
3	A_1g	1023	979	0.00
4	A_1u	311	297	0.00
5	A_2u	3058	2927	50.90
6	A_2u	1430	1368	0.83
7	E_g	3119	2984	0.00
7	E_g	3119	2984	0.00
8	E_g	1529	1464	0.00
8	E_g	1529	1464	0.00
9	E_g	1241	1188	0.00
9	E_g	1241	1188	0.00
10	E_u	3141	3006	56.54
10	E_u	3141	3006	56.54
11	E_u	1531	1465	7.98
11	E_u	1531	1465	7.98
12	E_u	832	797	2.69
12	E_u	832	797	2.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.017	1.158
H4	-0.881	-0.508	1.158
H5	0.881	-0.508	1.158
H6	0.000	-1.017	-1.158
H7	-0.881	0.508	-1.158
H8	0.881	0.508	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5270	1.0906	1.0906	1.0906	2.1738	2.1738	2.1738
C2	1.5270		2.1738	2.1738	2.1738	1.0906	1.0906	1.0906
H3	1.0906	2.1738		1.7613	1.7613	3.0819	2.5290	2.5290
H4	1.0906	2.1738	1.7613		1.7613	2.5290	2.5290	3.0819
H5	1.0906	2.1738	1.7613	1.7613		2.5290	3.0819	2.5290
H6	2.1738	1.0906	3.0819	2.5290	2.5290		1.7613	1.7613
H7	2.1738	1.0906	2.5290	2.5290	3.0819	1.7613		1.7613
H8	2.1738	1.0906	2.5290	3.0819	2.5290	1.7613	1.7613

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCD/aug-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	111.192	C1	C2	H7	111.192
C1	C2	H8	111.192	C2	C1	H3	111.192
C2	C1	H4	111.192	C2	C1	H5	111.192
H3	C1	H4	107.697	H3	C1	H5	107.697
H4	C1	H5	107.697	H6	C2	H7	107.697
H6	C2	H8	107.697	H7	C2	H8	107.697

	hartrees
Energy at 0K	-79.659828
Energy at 298.15K
HF Energy	-79.255461
Nuclear repulsion energy	42.116162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2940	0.00
2	A₁'	1462	1399	0.00
3	A₁'	1020	977	0.00
4	A₁"	308i	294i	0.00
5	A₂"	3065	2933	53.17
6	A₂"	1423	1362	0.45
7	E'	3147	3012	48.75
7	E'	3147	3012	48.76
8	E'	1537	1471	9.43
8	E'	1537	1471	9.43
9	E'	907	868	2.01
9	E'	907	868	2.01
10	E"	3126	2992	0.00
10	E"	3126	2992	0.00
11	E"	1526	1460	0.00
11	E"	1526	1460	0.00
12	E"	1190	1139	0.00
12	E"	1190	1139	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.013	1.172
H4	-0.877	-0.506	1.172
H5	0.877	-0.506	1.172
H6	0.000	1.013	-1.172
H7	0.877	-0.506	-1.172
H8	-0.877	-0.506	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5409	1.0895	1.0895	1.0895	2.1906	2.1906	2.1906
C2	1.5409		2.1906	2.1906	2.1906	1.0895	1.0895	1.0895
H3	1.0895	2.1906		1.7544	1.7544	2.3437	2.9276	2.9276
H4	1.0895	2.1906	1.7544		1.7544	2.9276	2.9276	2.3437
H5	1.0895	2.1906	1.7544	1.7544		2.9276	2.3437	2.9276
H6	2.1906	1.0895	2.3437	2.9276	2.9276		1.7544	1.7544
H7	2.1906	1.0895	2.9276	2.9276	2.3437	1.7544		1.7544
H8	2.1906	1.0895	2.9276	2.3437	2.9276	1.7544	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.618	C1	C2	H7	111.618
C1	C2	H8	111.618	C2	C1	H3	111.618
C2	C1	H4	111.618	C2	C1	H5	111.618
H3	C1	H4	107.241	H3	C1	H5	107.241
H4	C1	H5	107.241	H6	C2	H7	107.241
H6	C2	H8	107.241	H7	C2	H8	107.241

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)