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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	-79.629908
Energy at 298.15K	-79.635839
HF Energy	-79.259963
Nuclear repulsion energy	42.369345

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	3081	2925	0.00	277.65	0.01	0.01
2	A_1g	1431	1359	0.00	0.59	0.57	0.73
3	A_1g	1029	977	0.00	12.09	0.21	0.35
4	A_1u	317	301	0.00	0.00	0.00	0.00
5	A_2u	3082	2927	47.90	0.00	0.01	0.01
6	A_2u	1411	1340	1.27	0.00	0.00	0.00
7	E_g	3154	2995	0.00	120.16	0.75	0.86
7	E_g	3154	2995	0.00	120.16	0.75	0.86
8	E_g	1523	1446	0.00	16.58	0.75	0.86
8	E_g	1523	1446	0.00	16.58	0.75	0.86
9	E_g	1230	1168	0.00	0.25	0.75	0.86
9	E_g	1230	1168	0.00	0.25	0.75	0.86
10	E_u	3176	3016	47.92	0.00	0.00	0.00
10	E_u	3176	3016	47.92	0.00	0.00	0.00
11	E_u	1523	1446	8.49	0.00	0.75	0.86
11	E_u	1523	1446	8.49	0.00	0.00	0.00
12	E_u	827	786	3.36	0.00	0.00	0.00
12	E_u	827	786	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	1.156
H4	-0.879	-0.507	1.156
H5	0.879	-0.507	1.156
H6	0.000	-1.015	-1.156
H7	-0.879	0.507	-1.156
H8	0.879	0.507	-1.156

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5235	1.0884	1.0884	1.0884	2.1694	2.1694	2.1694
C2	1.5235		2.1694	2.1694	2.1694	1.0884	1.0884	1.0884
H3	1.0884	2.1694		1.7572	1.7572	3.0759	2.5245	2.5245
H4	1.0884	2.1694	1.7572		1.7572	2.5245	2.5245	3.0759
H5	1.0884	2.1694	1.7572	1.7572		2.5245	3.0759	2.5245
H6	2.1694	1.0884	3.0759	2.5245	2.5245		1.7572	1.7572
H7	2.1694	1.0884	2.5245	2.5245	3.0759	1.7572		1.7572
H8	2.1694	1.0884	2.5245	3.0759	2.5245	1.7572	1.7572

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2/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	111.228	C1	C2	H7	111.228
C1	C2	H8	111.228	C2	C1	H3	111.228
C2	C1	H4	111.228	C2	C1	H5	111.228
H3	C1	H4	107.658	H3	C1	H5	107.658
H4	C1	H5	107.658	H6	C2	H7	107.658
H6	C2	H8	107.658	H7	C2	H8	107.658

	hartrees
Energy at 0K	-79.625278
Energy at 298.15K
HF Energy	-79.255131
Nuclear repulsion energy	42.207070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3095	2939	0.00
2	A₁'	1446	1373	0.00
3	A₁'	1026	974	0.00
4	A₁"	314i	298i	0.00
5	A₂"	3089	2933	49.50
6	A₂"	1405	1334	0.90
7	E'	3183	3023	40.20
7	E'	3183	3023	40.20
8	E'	1530	1452	9.96
8	E'	1530	1452	9.96
9	E'	903	857	2.46
9	E'	903	857	2.46
10	E"	3163	3003	0.00
10	E"	3163	3003	0.00
11	E"	1520	1443	0.00
11	E"	1520	1443	0.00
12	E"	1178	1118	0.00
12	E"	1178	1118	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.010	1.170
H4	-0.875	-0.505	1.170
H5	0.875	-0.505	1.170
H6	0.000	1.010	-1.170
H7	0.875	-0.505	-1.170
H8	-0.875	-0.505	-1.170

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5372	1.0873	1.0873	1.0873	2.1863	2.1863	2.1863
C2	1.5372		2.1863	2.1863	2.1863	1.0873	1.0873	1.0873
H3	1.0873	2.1863		1.7500	1.7500	2.3404	2.9223	2.9223
H4	1.0873	2.1863	1.7500		1.7500	2.9223	2.9223	2.3404
H5	1.0873	2.1863	1.7500	1.7500		2.9223	2.3404	2.9223
H6	2.1863	1.0873	2.3404	2.9223	2.9223		1.7500	1.7500
H7	2.1863	1.0873	2.9223	2.9223	2.3404	1.7500		1.7500
H8	2.1863	1.0873	2.9223	2.3404	2.9223	1.7500	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.676	C1	C2	H7	111.676
C1	C2	H8	111.676	C2	C1	H3	111.676
C2	C1	H4	111.676	C2	C1	H5	111.676
H3	C1	H4	107.179	H3	C1	H5	107.179
H4	C1	H5	107.179	H6	C2	H7	107.179
H6	C2	H8	107.179	H7	C2	H8	107.179

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)