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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	-79.614638
Energy at 298.15K	-79.620574
HF Energy	-79.251224
Nuclear repulsion energy	42.053656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3046	2953
2	A_1g	1444	1401
3	A_1g	1018	988
4	A_1u	326	316
5	A_2u	3044	2952
6	A_2u	1416	1373
7	E_g	3110	3015
7	E_g	3110	3015
8	E_g	1514	1468
8	E_g	1513	1467
9	E_g	1236	1198
9	E_g	1236	1198
10	E_u	3132	3037
10	E_u	3132	3037
11	E_u	1518	1472
11	E_u	1517	1471
12	E_u	826	801
12	E_u	826	801

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.023	1.162
H4	-0.886	-0.512	1.162
H5	0.886	-0.512	1.162
H6	0.000	-1.023	-1.162
H7	-0.886	0.512	-1.162
H8	0.886	0.512	-1.162

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5349	1.0968	1.0968	1.0968	2.1843	2.1843	2.1843
C2	1.5349		2.1843	2.1843	2.1843	1.0968	1.0968	1.0968
H3	1.0968	2.1843		1.7723	1.7723	3.0972	2.5400	2.5400
H4	1.0968	2.1843	1.7723		1.7723	2.5400	2.5400	3.0972
H5	1.0968	2.1843	1.7723	1.7723		2.5400	3.0972	2.5400
H6	2.1843	1.0968	3.0972	2.5400	2.5400		1.7723	1.7723
H7	2.1843	1.0968	2.5400	2.5400	3.0972	1.7723		1.7723
H8	2.1843	1.0968	2.5400	3.0972	2.5400	1.7723	1.7723

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP4/6-311G**

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	111.104	C1	C2	H7	111.104
C1	C2	H8	111.104	C2	C1	H3	111.104
C2	C1	H4	111.104	C2	C1	H5	111.104
H3	C1	H4	107.791	H3	C1	H5	107.791
H4	C1	H5	107.791	H6	C2	H7	107.791
H6	C2	H8	107.791	H7	C2	H8	107.791

	hartrees
Energy at 0K	-79.609641
Energy at 298.15K
HF Energy	-79.246316
Nuclear repulsion energy	41.893246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3057	2964
2	A₁'	1454	1410
3	A₁'	1014	984
4	A₁"	324i	314i
5	A₂"	3049	2957
6	A₂"	1410	1367
7	E'	3136	3041
7	E'	3136	3041
8	E'	1522	1476
8	E'	1522	1476
9	E'	899	872
9	E'	899	872
10	E"	3116	3021
10	E"	3115	3021
11	E"	1506	1461
11	E"	1506	1460
12	E"	1174	1139
12	E"	1174	1139

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
C2	0.000	0.000	-0.774
H3	0.000	1.019	1.177
H4	-0.883	-0.510	1.177
H5	0.883	-0.510	1.177
H6	0.000	1.019	-1.177
H7	0.883	-0.510	-1.177
H8	-0.883	-0.510	-1.177

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5480	1.0960	1.0960	1.0960	2.2011	2.2011	2.2011
C2	1.5480		2.2011	2.2011	2.2011	1.0960	1.0960	1.0960
H3	1.0960	2.2011		1.7653	1.7653	2.3539	2.9423	2.9423
H4	1.0960	2.2011	1.7653		1.7653	2.9423	2.9423	2.3539
H5	1.0960	2.2011	1.7653	1.7653		2.9423	2.3539	2.9423
H6	2.2011	1.0960	2.3539	2.9423	2.9423		1.7653	1.7653
H7	2.2011	1.0960	2.9423	2.9423	2.3539	1.7653		1.7653
H8	2.2011	1.0960	2.9423	2.3539	2.9423	1.7653	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.570	C1	C2	H7	111.570
C1	C2	H8	111.570	C2	C1	H3	111.570
C2	C1	H4	111.570	C2	C1	H5	111.570
H3	C1	H4	107.293	H3	C1	H5	107.293
H4	C1	H5	107.293	H6	C2	H7	107.293
H6	C2	H8	107.293	H7	C2	H8	107.293

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)