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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	-79.707461
Energy at 298.15K	-79.713413
HF Energy	-79.259974
Nuclear repulsion energy	42.387511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	3062	2949
2	A_1g	1436	1383
3	A_1g	1023	985
4	A_1u	336	323
5	A_2u	3062	2948
6	A_2u	1414	1361
7	E_g	3108	2992
7	E_g	3108	2992
8	E_g	1525	1469
8	E_g	1524	1468
9	E_g	1234	1188
9	E_g	1233	1188
10	E_u	3131	3015
10	E_u	3131	3015
11	E_u	1525	1469
11	E_u	1525	1469
12	E_u	827	797
12	E_u	827	796

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.015	1.154
H4	-0.879	-0.507	1.154
H5	0.879	-0.507	1.154
H6	0.000	-1.015	-1.154
H7	-0.879	0.507	-1.154
H8	0.879	0.507	-1.154

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5230	1.0880	1.0880	1.0880	2.1675	2.1675	2.1675
C2	1.5230		2.1675	2.1675	2.1675	1.0880	1.0880	1.0880
H3	1.0880	2.1675		1.7577	1.7577	3.0731	2.5208	2.5208
H4	1.0880	2.1675	1.7577		1.7577	2.5208	2.5208	3.0731
H5	1.0880	2.1675	1.7577	1.7577		2.5208	3.0731	2.5208
H6	2.1675	1.0880	3.0731	2.5208	2.5208		1.7577	1.7577
H7	2.1675	1.0880	2.5208	2.5208	3.0731	1.7577		1.7577
H8	2.1675	1.0880	2.5208	3.0731	2.5208	1.7577	1.7577

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP4=FULL/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	111.132	C1	C2	H7	111.132
C1	C2	H8	111.132	C2	C1	H3	111.132
C2	C1	H4	111.132	C2	C1	H5	111.132
H3	C1	H4	107.761	H3	C1	H5	107.761
H4	C1	H5	107.761	H6	C2	H7	107.761
H6	C2	H8	107.761	H7	C2	H8	107.761

	hartrees
Energy at 0K	-79.702708
Energy at 298.15K
HF Energy	-79.255141
Nuclear repulsion energy	42.217013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3076	2961
2	A₁'	1446	1392
3	A₁'	1019	981
4	A₁"	306i	295i
5	A₂"	3067	2954
6	A₂"	1410	1358
7	E'	3137	3021
7	E'	3137	3020
8	E'	1533	1476
8	E'	1533	1476
9	E'	897	864
9	E'	897	863
10	E"	3114	2999
10	E"	3114	2999
11	E"	1521	1465
11	E"	1521	1464
12	E"	1179	1135
12	E"	1179	1135

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
H3	0.000	1.011	1.168
H4	-0.875	-0.505	1.168
H5	0.875	-0.505	1.168
H6	0.000	1.011	-1.168
H7	0.875	-0.505	-1.168
H8	-0.875	-0.505	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5372	1.0869	1.0869	1.0869	2.1849	2.1849	2.1849
C2	1.5372		2.1849	2.1849	2.1849	1.0869	1.0869	1.0869
H3	1.0869	2.1849		1.7506	1.7506	2.3369	2.9199	2.9199
H4	1.0869	2.1849	1.7506		1.7506	2.9199	2.9199	2.3369
H5	1.0869	2.1849	1.7506	1.7506		2.9199	2.3369	2.9199
H6	2.1849	1.0869	2.3369	2.9199	2.9199		1.7506	1.7506
H7	2.1849	1.0869	2.9199	2.9199	2.3369	1.7506		1.7506
H8	2.1849	1.0869	2.9199	2.3369	2.9199	1.7506	1.7506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.584	C1	C2	H7	111.584
C1	C2	H8	111.584	C2	C1	H3	111.584
C2	C1	H4	111.584	C2	C1	H5	111.584
H3	C1	H4	107.278	H3	C1	H5	107.278
H4	C1	H5	107.278	H6	C2	H7	107.278
H6	C2	H8	107.278	H7	C2	H8	107.278

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)