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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	-79.572797
Energy at 298.15K	-79.578770
HF Energy	-79.238194
Nuclear repulsion energy	42.341732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3139	2921	0.00
2	A_1g	1497	1393	0.00
3	A_1g	1049	976	0.00
4	A_1u	335	312	0.00
5	A_2u	3138	2920	50.56
6	A_2u	1466	1364	0.19
7	E_g	3209	2986	0.00
7	E_g	3209	2986	0.00
8	E_g	1567	1458	0.00
8	E_g	1567	1458	0.00
9	E_g	1274	1186	0.00
9	E_g	1274	1186	0.00
10	E_u	3230	3006	66.36
10	E_u	3230	3006	66.36
11	E_u	1572	1463	5.77
11	E_u	1572	1463	5.77
12	E_u	848	789	2.71
12	E_u	848	789	2.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.016	1.155
H4	-0.880	-0.508	1.155
H5	0.880	-0.508	1.155
H6	0.000	-1.016	-1.155
H7	-0.880	0.508	-1.155
H8	0.880	0.508	-1.155

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5256	1.0888	1.0888	1.0888	2.1702	2.1702	2.1702
C2	1.5256		2.1702	2.1702	2.1702	1.0888	1.0888	1.0888
H3	1.0888	2.1702		1.7591	1.7591	3.0762	2.5236	2.5236
H4	1.0888	2.1702	1.7591		1.7591	2.5236	2.5236	3.0762
H5	1.0888	2.1702	1.7591	1.7591		2.5236	3.0762	2.5236
H6	2.1702	1.0888	3.0762	2.5236	2.5236		1.7591	1.7591
H7	2.1702	1.0888	2.5236	2.5236	3.0762	1.7591		1.7591
H8	2.1702	1.0888	2.5236	3.0762	2.5236	1.7591	1.7591

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP3/6-31+G**

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	111.120	C1	C2	H7	111.120
C1	C2	H8	111.120	C2	C1	H3	111.120
C2	C1	H4	111.120	C2	C1	H5	111.120
H3	C1	H4	107.773	H3	C1	H5	107.773
H4	C1	H5	107.773	H6	C2	H7	107.773
H6	C2	H8	107.773	H7	C2	H8	107.773

	hartrees
Energy at 0K	-79.567770
Energy at 298.15K
HF Energy	-79.233383
Nuclear repulsion energy	42.172822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3153	2933	0.00
2	A₁'	1513	1408	0.00
3	A₁'	1045	972	0.00
4	A₁"	324i	302i	0.00
5	A₂"	3146	2927	53.33
6	A₂"	1462	1360	0.08
7	E'	3236	3011	57.74
7	E'	3236	3011	57.74
8	E'	1576	1467	6.74
8	E'	1576	1467	6.74
9	E'	931	866	2.36
9	E'	931	866	2.36
10	E"	3217	2994	0.00
10	E"	3217	2994	0.00
11	E"	1563	1454	0.00
11	E"	1563	1454	0.00
12	E"	1215	1130	0.00
12	E"	1215	1130	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	1.012	1.170
H4	-0.876	-0.506	1.170
H5	0.876	-0.506	1.170
H6	0.000	1.012	-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		1.5387	1.0879	1.0879	1.0879	2.1871	2.1871	2.1871
C2	1.5387		2.1871	2.1871	2.1871	1.0879	1.0879	1.0879
H3	1.0879	2.1871		1.7522	1.7522	2.3394	2.9228	2.9228
H4	1.0879	2.1871	1.7522		1.7522	2.9228	2.9228	2.3394
H5	1.0879	2.1871	1.7522	1.7522		2.9228	2.3394	2.9228
H6	2.1871	1.0879	2.3394	2.9228	2.9228		1.7522	1.7522
H7	2.1871	1.0879	2.9228	2.9228	2.3394	1.7522		1.7522
H8	2.1871	1.0879	2.9228	2.3394	2.9228	1.7522	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.590	C1	C2	H7	111.590
C1	C2	H8	111.590	C2	C1	H3	111.590
C2	C1	H4	111.590	C2	C1	H5	111.590
H3	C1	H4	107.271	H3	C1	H5	107.271
H4	C1	H5	107.271	H6	C2	H7	107.271
H6	C2	H8	107.271	H7	C2	H8	107.271

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)