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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	-79.017417
Energy at 298.15K	-79.023359
HF Energy	-78.792922
Nuclear repulsion energy	41.758790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3033	2969
2	A_1g	1477	1446
3	A_1g	953	933
4	A_1u	313	307
5	A_2u	3033	2968
6	A_2u	1482	1450
7	E_g	3086	3020
7	E_g	3086	3020
8	E_g	1584	1550
8	E_g	1583	1549
9	E_g	1275	1248
9	E_g	1275	1248
10	E_u	3109	3043
10	E_u	3109	3043
11	E_u	1586	1553
11	E_u	1586	1552
12	E_u	860	842
12	E_u	860	842

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
C2	0.000	0.000	-0.779
H3	0.000	1.028	1.167
H4	-0.890	-0.514	1.167
H5	0.890	-0.514	1.167
H6	0.000	-1.028	-1.167
H7	-0.890	0.514	-1.167
H8	0.890	0.514	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5578	1.0990	1.0990	1.0990	2.2009	2.2009	2.2009
C2	1.5578		2.2009	2.2009	2.2009	1.0990	1.0990	1.0990
H3	1.0990	2.2009		1.7809	1.7809	3.1107	2.5505	2.5505
H4	1.0990	2.2009	1.7809		1.7809	2.5505	2.5505	3.1107
H5	1.0990	2.2009	1.7809	1.7809		2.5505	3.1107	2.5505
H6	2.2009	1.0990	3.1107	2.5505	2.5505		1.7809	1.7809
H7	2.2009	1.0990	2.5505	2.5505	3.1107	1.7809		1.7809
H8	2.2009	1.0990	2.5505	3.1107	2.5505	1.7809	1.7809

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP4=FULL/3-21G

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	110.678	C1	C2	H7	110.678
C1	C2	H8	110.678	C2	C1	H3	110.678
C2	C1	H4	110.678	C2	C1	H5	110.678
H3	C1	H4	108.237	H3	C1	H5	108.237
H4	C1	H5	108.238	H6	C2	H7	108.237
H6	C2	H8	108.237	H7	C2	H8	108.238

	hartrees
Energy at 0K	-79.012800
Energy at 298.15K
HF Energy	-78.788499
Nuclear repulsion energy	41.578863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3045	2980
2	A₁'	1498	1466
3	A₁'	940	920
4	A₁"	308i	302i
5	A₂"	3037	2973
6	A₂"	1477	1446
7	E'	3114	3048
7	E'	3114	3048
8	E'	1594	1560
8	E'	1593	1560
9	E'	941	921
9	E'	941	921
10	E"	3092	3026
10	E"	3092	3026
11	E"	1580	1547
11	E"	1580	1546
12	E"	1219	1193
12	E"	1219	1193

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.787
C2	0.000	0.000	-0.787
H3	0.000	1.025	1.182
H4	-0.887	-0.512	1.182
H5	0.887	-0.512	1.182
H6	0.000	1.025	-1.182
H7	0.887	-0.512	-1.182
H8	-0.887	-0.512	-1.182

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5730	1.0983	1.0983	1.0983	2.2190	2.2190	2.2190
C2	1.5730		2.2190	2.2190	2.2190	1.0983	1.0983	1.0983
H3	1.0983	2.2190		1.7748	1.7748	2.3634	2.9556	2.9556
H4	1.0983	2.2190	1.7748		1.7748	2.9556	2.9556	2.3634
H5	1.0983	2.2190	1.7748	1.7748		2.9556	2.3634	2.9556
H6	2.2190	1.0983	2.3634	2.9556	2.9556		1.7748	1.7748
H7	2.2190	1.0983	2.9556	2.9556	2.3634	1.7748		1.7748
H8	2.2190	1.0983	2.9556	2.3634	2.9556	1.7748	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.091	C1	C2	H7	111.091
C1	C2	H8	111.091	C2	C1	H3	111.091
C2	C1	H4	111.091	C2	C1	H5	111.091
H3	C1	H4	107.804	H3	C1	H5	107.804
H4	C1	H5	107.804	H6	C2	H7	107.804
H6	C2	H8	107.804	H7	C2	H8	107.804

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)