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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	-79.743484
Energy at 298.15K	-79.749416
HF Energy	-79.265266
Nuclear repulsion energy	42.455480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3072	3072	0.00
2	A_1g	1452	1452	0.00
3	A_1g	1031	1031	0.00
4	A_1u	313	313	0.00
5	A_2u	3071	3071	50.73
6	A_2u	1429	1429	1.38
7	E_g	3130	3130	0.00
7	E_g	3130	3130	0.00
8	E_g	1530	1530	0.00
8	E_g	1530	1530	0.00
9	E_g	1244	1244	0.00
9	E_g	1244	1244	0.00
10	E_u	3152	3152	57.17
10	E_u	3152	3152	57.17
11	E_u	1531	1531	8.47
11	E_u	1531	1531	8.47
12	E_u	835	835	3.03
12	E_u	835	835	3.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.760
C2	0.000	0.000	-0.760
H3	0.000	1.013	1.153
H4	-0.877	-0.506	1.153
H5	0.877	-0.506	1.153
H6	0.000	-1.013	-1.153
H7	-0.877	0.506	-1.153
H8	0.877	0.506	-1.153

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5197	1.0866	1.0866	1.0866	2.1648	2.1648	2.1648
C2	1.5197		2.1648	2.1648	2.1648	1.0866	1.0866	1.0866
H3	1.0866	2.1648		1.7543	1.7543	3.0699	2.5193	2.5193
H4	1.0866	2.1648	1.7543		1.7543	2.5193	2.5193	3.0699
H5	1.0866	2.1648	1.7543	1.7543		2.5193	3.0699	2.5193
H6	2.1648	1.0866	3.0699	2.5193	2.5193		1.7543	1.7543
H7	2.1648	1.0866	2.5193	2.5193	3.0699	1.7543		1.7543
H8	2.1648	1.0866	2.5193	3.0699	2.5193	1.7543	1.7543

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCSD=FULL/cc-pVQZ

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	111.232	C1	C2	H7	111.232
C1	C2	H8	111.232	C2	C1	H3	111.232
C2	C1	H4	111.232	C2	C1	H5	111.232
H3	C1	H4	107.655	H3	C1	H5	107.655
H4	C1	H5	107.655	H6	C2	H7	107.655
H6	C2	H8	107.655	H7	C2	H8	107.655

	hartrees
Energy at 0K	-79.739063
Energy at 298.15K
HF Energy	-79.260424
Nuclear repulsion energy	42.290365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3086	3086	0.00
2	A₁'	1465	1465	0.00
3	A₁'	1028	1028	0.00
4	A₁"	305i	305i	0.00
5	A₂"	3078	3078	52.77
6	A₂"	1426	1426	0.94
7	E'	3160	3160	49.01
7	E'	3160	3160	49.01
8	E'	1538	1538	9.92
8	E'	1538	1538	9.92
9	E'	910	910	2.30
9	E'	910	910	2.30
10	E"	3138	3138	0.00
10	E"	3138	3138	0.00
11	E"	1527	1527	0.00
11	E"	1527	1527	0.00
12	E"	1196	1196	0.00
12	E"	1196	1196	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.009	1.167
H4	-0.874	-0.504	1.167
H5	0.874	-0.504	1.167
H6	0.000	1.009	-1.167
H7	0.874	-0.504	-1.167
H8	-0.874	-0.504	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5335	1.0855	1.0855	1.0855	2.1815	2.1815	2.1815
C2	1.5335		2.1815	2.1815	2.1815	1.0855	1.0855	1.0855
H3	1.0855	2.1815		1.7474	1.7474	2.3349	2.9164	2.9164
H4	1.0855	2.1815	1.7474		1.7474	2.9164	2.9164	2.3349
H5	1.0855	2.1815	1.7474	1.7474		2.9164	2.3349	2.9164
H6	2.1815	1.0855	2.3349	2.9164	2.9164		1.7474	1.7474
H7	2.1815	1.0855	2.9164	2.9164	2.3349	1.7474		1.7474
H8	2.1815	1.0855	2.9164	2.3349	2.9164	1.7474	1.7474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.662	C1	C2	H7	111.662
C1	C2	H8	111.662	C2	C1	H3	111.662
C2	C1	H4	111.662	C2	C1	H5	111.662
H3	C1	H4	107.194	H3	C1	H5	107.194
H4	C1	H5	107.194	H6	C2	H7	107.194
H6	C2	H8	107.194	H7	C2	H8	107.194

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)