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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	-79.609811
Energy at 298.15K	-79.615757
HF Energy	-79.257541
Nuclear repulsion energy	42.248824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3069	2929	0.00
2	A_1g	1465	1398	0.00
3	A_1g	1021	974	0.00
4	A_1u	325	310	0.00
5	A_2u	3066	2926	57.13
6	A_2u	1438	1373	0.32
7	E_g	3126	2983	0.00
7	E_g	3126	2983	0.00
8	E_g	1521	1452	0.00
8	E_g	1521	1452	0.00
9	E_g	1250	1193	0.00
9	E_g	1250	1193	0.00
10	E_u	3149	3005	73.19
10	E_u	3149	3005	73.19
11	E_u	1525	1456	7.24
11	E_u	1525	1456	7.24
12	E_u	835	797	1.61
12	E_u	835	797	1.61

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	1.158
H4	-0.882	-0.509	1.158
H5	0.882	-0.509	1.158
H6	0.000	-1.018	-1.158
H7	-0.882	0.509	-1.158
H8	0.882	0.509	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5276	1.0919	1.0919	1.0919	2.1746	2.1746	2.1746
C2	1.5276		2.1746	2.1746	2.1746	1.0919	1.0919	1.0919
H3	1.0919	2.1746		1.7638	1.7638	3.0837	2.5294	2.5294
H4	1.0919	2.1746	1.7638		1.7638	2.5294	2.5294	3.0837
H5	1.0919	2.1746	1.7638	1.7638		2.5294	3.0837	2.5294
H6	2.1746	1.0919	3.0837	2.5294	2.5294		1.7638	1.7638
H7	2.1746	1.0919	2.5294	2.5294	3.0837	1.7638		1.7638
H8	2.1746	1.0919	2.5294	3.0837	2.5294	1.7638	1.7638

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD/TZVP

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	111.146	C1	C2	H7	111.146
C1	C2	H8	111.146	C2	C1	H3	111.146
C2	C1	H4	111.146	C2	C1	H5	111.146
H3	C1	H4	107.746	H3	C1	H5	107.746
H4	C1	H5	107.746	H6	C2	H7	107.746
H6	C2	H8	107.746	H7	C2	H8	107.746

	hartrees
Energy at 0K	-79.604954
Energy at 298.15K
HF Energy	-79.252746
Nuclear repulsion energy	42.082082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3081	2940	0.00
2	A₁'	1479	1412	0.00
3	A₁'	1017	970	0.00
4	A₁"	319i	304i	0.00
5	A₂"	3072	2932	63.08
6	A₂"	1432	1367	0.38
7	E'	3154	3010	62.87
7	E'	3154	3010	62.88
8	E'	1532	1462	9.34
8	E'	1532	1462	9.34
9	E'	911	870	1.31
9	E'	911	870	1.31
10	E"	3133	2990	0.00
10	E"	3133	2990	0.00
11	E"	1503	1435	0.00
11	E"	1503	1435	0.00
12	E"	1189	1135	0.00
12	E"	1189	1135	0.00

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	1.172
H4	-0.878	-0.507	1.172
H5	0.878	-0.507	1.172
H6	0.000	1.014	-1.172
H7	0.878	-0.507	-1.172
H8	-0.878	-0.507	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5413	1.0910	1.0910	1.0910	2.1917	2.1917	2.1917
C2	1.5413		2.1917	2.1917	2.1917	1.0910	1.0910	1.0910
H3	1.0910	2.1917		1.7569	1.7569	2.3445	2.9298	2.9298
H4	1.0910	2.1917	1.7569		1.7569	2.9298	2.9298	2.3445
H5	1.0910	2.1917	1.7569	1.7569		2.9298	2.3445	2.9298
H6	2.1917	1.0910	2.3445	2.9298	2.9298		1.7569	1.7569
H7	2.1917	1.0910	2.9298	2.9298	2.3445	1.7569		1.7569
H8	2.1917	1.0910	2.9298	2.3445	2.9298	1.7569	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.601	C1	C2	H7	111.601
C1	C2	H8	111.601	C2	C1	H3	111.601
C2	C1	H4	111.601	C2	C1	H5	111.601
H3	C1	H4	107.260	H3	C1	H5	107.260
H4	C1	H5	107.260	H6	C2	H7	107.260
H6	C2	H8	107.260	H7	C2	H8	107.260

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)