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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	-79.543400
Energy at 298.15K	-79.549371
HF Energy	-79.238187
Nuclear repulsion energy	42.363830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3134	2935	0.00	193.61	0.01	0.03
2	A_1g	1487	1393	0.00	5.74	0.75	0.86
3	A_1g	1050	983	0.00	9.48	0.29	0.44
4	A_1u	338	316	0.00	0.00	0.00	0.00
5	A_2u	3135	2936	47.23	0.00	0.00	0.00
6	A_2u	1458	1365	0.35	0.00	0.00	0.00
7	E_g	3216	3012	0.00	116.66	0.75	0.86
7	E_g	3216	3012	0.00	116.66	0.75	0.86
8	E_g	1564	1465	0.00	36.29	0.75	0.86
8	E_g	1564	1465	0.00	36.29	0.75	0.86
9	E_g	1269	1189	0.00	2.96	0.75	0.86
9	E_g	1269	1189	0.00	2.96	0.75	0.86
10	E_u	3237	3031	57.55	0.00	0.00	0.00
10	E_u	3237	3031	57.55	0.00	0.00	0.00
11	E_u	1568	1469	6.30	0.00	0.00	0.00
11	E_u	1568	1469	6.30	0.00	0.00	0.00
12	E_u	846	792	3.36	0.00	0.00	0.00
12	E_u	846	792	3.36	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.015	1.155
H4	-0.879	-0.508	1.155
H5	0.879	-0.508	1.155
H6	0.000	-1.015	-1.155
H7	-0.879	0.508	-1.155
H8	0.879	0.508	-1.155

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5232	1.0890	1.0890	1.0890	2.1690	2.1690	2.1690
C2	1.5232		2.1690	2.1690	2.1690	1.0890	1.0890	1.0890
H3	1.0890	2.1690		1.7587	1.7587	3.0759	2.5235	2.5235
H4	1.0890	2.1690	1.7587		1.7587	2.5235	2.5235	3.0759
H5	1.0890	2.1690	1.7587	1.7587		2.5235	3.0759	2.5235
H6	2.1690	1.0890	3.0759	2.5235	2.5235		1.7587	1.7587
H7	2.1690	1.0890	2.5235	2.5235	3.0759	1.7587		1.7587
H8	2.1690	1.0890	2.5235	3.0759	2.5235	1.7587	1.7587

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/6-31G**

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	111.184	C1	C2	H7	111.184
C1	C2	H8	111.184	C2	C1	H3	111.184
C2	C1	H4	111.184	C2	C1	H5	111.184
H3	C1	H4	107.705	H3	C1	H5	107.705
H4	C1	H5	107.705	H6	C2	H7	107.705
H6	C2	H8	107.705	H7	C2	H8	107.705

	hartrees
Energy at 0K	-79.538234
Energy at 298.15K
HF Energy	-79.233373
Nuclear repulsion energy	42.192389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3148	2948	0.00
2	A₁'	1504	1409	0.00
3	A₁'	1045	979	0.00
4	A₁"	329i	308i	0.00
5	A₂"	3142	2942	49.77
6	A₂"	1453	1361	0.21
7	E'	3242	3036	49.35
7	E'	3242	3036	49.35
8	E'	1572	1472	7.30
8	E'	1572	1472	7.30
9	E'	931	872	2.94
9	E'	931	872	2.94
10	E"	3224	3019	0.00
10	E"	3224	3019	0.00
11	E"	1560	1461	0.00
11	E"	1560	1461	0.00
12	E"	1209	1133	0.00
12	E"	1209	1133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.011	1.170
H4	-0.876	-0.506	1.170
H5	0.876	-0.506	1.170
H6	0.000	1.011	-1.170
H7	0.876	-0.506	-1.170
H8	-0.876	-0.506	-1.170

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5370	1.0881	1.0881	1.0881	2.1867	2.1867	2.1867
C2	1.5370		2.1867	2.1867	2.1867	1.0881	1.0881	1.0881
H3	1.0881	2.1867		1.7513	1.7513	2.3409	2.9235	2.9235
H4	1.0881	2.1867	1.7513		1.7513	2.9235	2.9235	2.3409
H5	1.0881	2.1867	1.7513	1.7513		2.9235	2.3409	2.9235
H6	2.1867	1.0881	2.3409	2.9235	2.9235		1.7513	1.7513
H7	2.1867	1.0881	2.9235	2.9235	2.3409	1.7513		1.7513
H8	2.1867	1.0881	2.9235	2.3409	2.9235	1.7513	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.680	C1	C2	H7	111.680
C1	C2	H8	111.680	C2	C1	H3	111.680
C2	C1	H4	111.680	C2	C1	H5	111.680
H3	C1	H4	107.175	H3	C1	H5	107.175
H4	C1	H5	107.175	H6	C2	H7	107.175
H6	C2	H8	107.175	H7	C2	H8	107.175

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)