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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	-79.704692
Energy at 298.15K	-79.710617
HF Energy	-79.260394
Nuclear repulsion energy	42.393757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3067	2916	0.00
2	A_1g	1455	1384	0.00
3	A_1g	1028	978	0.00
4	A_1u	304	289	0.00
5	A_2u	3065	2915	52.04
6	A_2u	1431	1361	0.98
7	E_g	3108	2955	0.00
7	E_g	3108	2955	0.00
8	E_g	1537	1461	0.00
8	E_g	1537	1461	0.00
9	E_g	1248	1187	0.00
9	E_g	1248	1187	0.00
10	E_u	3130	2976	58.44
10	E_u	3130	2976	58.45
11	E_u	1535	1460	7.88
11	E_u	1535	1460	7.88
12	E_u	834	793	2.75
12	E_u	834	793	2.74

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	-0.508	1.154
H5	0.879	-0.508	1.154
H6	0.000	-1.015	-1.154
H7	-0.879	0.508	-1.154
H8	0.879	0.508	-1.154

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5213	1.0886	1.0886	1.0886	2.1671	2.1671	2.1671
C2	1.5213		2.1671	2.1671	2.1671	1.0886	1.0886	1.0886
H3	1.0886	2.1671		1.7583	1.7583	3.0738	2.5212	2.5212
H4	1.0886	2.1671	1.7583		1.7583	2.5212	2.5212	3.0738
H5	1.0886	2.1671	1.7583	1.7583		2.5212	3.0738	2.5212
H6	2.1671	1.0886	3.0738	2.5212	2.5212		1.7583	1.7583
H7	2.1671	1.0886	2.5212	2.5212	3.0738	1.7583		1.7583
H8	2.1671	1.0886	2.5212	3.0738	2.5212	1.7583	1.7583

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD=FULL/aug-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	111.175	C1	C2	H7	111.175
C1	C2	H8	111.175	C2	C1	H3	111.175
C2	C1	H4	111.175	C2	C1	H5	111.175
H3	C1	H4	107.715	H3	C1	H5	107.715
H4	C1	H5	107.715	H6	C2	H7	107.715
H6	C2	H8	107.715	H7	C2	H8	107.715

	hartrees
Energy at 0K	-79.700459
Energy at 298.15K
HF Energy	-79.255543
Nuclear repulsion energy	42.217201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3081	2930	0.00
2	A₁'	1475	1403	0.00
3	A₁'	1027	977	0.00
4	A₁"	304i	289i	0.00
5	A₂"	3072	2922	54.23
6	A₂"	1432	1362	0.61
7	E'	3138	2984	50.23
7	E'	3138	2984	50.23
8	E'	1549	1473	9.35
8	E'	1549	1473	9.34
9	E'	923	878	2.02
9	E'	923	878	2.02
10	E"	3116	2963	0.00
10	E"	3116	2963	0.00
11	E"	1539	1463	0.00
11	E"	1539	1463	0.00
12	E"	1207	1148	0.00
12	E"	1207	1148	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	1.012	1.168
H4	-0.876	-0.506	1.168
H5	0.876	-0.506	1.168
H6	0.000	1.012	-1.168
H7	0.876	-0.506	-1.168
H8	-0.876	-0.506	-1.168

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5363	1.0876	1.0876	1.0876	2.1842	2.1842	2.1842
C2	1.5363		2.1842	2.1842	2.1842	1.0876	1.0876	1.0876
H3	1.0876	2.1842		1.7522	1.7522	2.3353	2.9195	2.9195
H4	1.0876	2.1842	1.7522		1.7522	2.9195	2.9195	2.3353
H5	1.0876	2.1842	1.7522	1.7522		2.9195	2.3353	2.9195
H6	2.1842	1.0876	2.3353	2.9195	2.9195		1.7522	1.7522
H7	2.1842	1.0876	2.9195	2.9195	2.3353	1.7522		1.7522
H8	2.1842	1.0876	2.9195	2.3353	2.9195	1.7522	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.550	C1	C2	H7	111.550
C1	C2	H8	111.550	C2	C1	H3	111.550
C2	C1	H4	111.550	C2	C1	H5	111.550
H3	C1	H4	107.315	H3	C1	H5	107.315
H4	C1	H5	107.315	H6	C2	H7	107.315
H6	C2	H8	107.315	H7	C2	H8	107.315

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)