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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	-79.578167
Energy at 298.15K	-79.584120
HF Energy	-79.238668
Nuclear repulsion energy	42.269023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3111	2931	0.00
2	A_1g	1486	1400	0.00
3	A_1g	1039	979	0.00
4	A_1u	326	307	0.00
5	A_2u	3108	2928	60.44
6	A_2u	1457	1373	0.71
7	E_g	3178	2995	0.00
7	E_g	3178	2995	0.00
8	E_g	1548	1459	0.00
8	E_g	1548	1459	0.00
9	E_g	1262	1190	0.00
9	E_g	1262	1190	0.00
10	E_u	3199	3015	70.89
10	E_u	3199	3015	70.89
11	E_u	1552	1462	8.26
11	E_u	1552	1462	8.26
12	E_u	842	793	1.97
12	E_u	842	793	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.017	1.158
H4	-0.881	-0.509	1.158
H5	0.881	-0.509	1.158
H6	0.000	-1.017	-1.158
H7	-0.881	0.509	-1.158
H8	0.881	0.509	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5279	1.0907	1.0907	1.0907	2.1742	2.1742	2.1742
C2	1.5279		2.1742	2.1742	2.1742	1.0907	1.0907	1.0907
H3	1.0907	2.1742		1.7619	1.7619	3.0820	2.5288	2.5288
H4	1.0907	2.1742	1.7619		1.7619	2.5288	2.5288	3.0820
H5	1.0907	2.1742	1.7619	1.7619		2.5288	3.0820	2.5288
H6	2.1742	1.0907	3.0820	2.5288	2.5288		1.7619	1.7619
H7	2.1742	1.0907	2.5288	2.5288	3.0820	1.7619		1.7619
H8	2.1742	1.0907	2.5288	3.0820	2.5288	1.7619	1.7619

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CCD/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	111.155	C1	C2	H7	111.155
C1	C2	H8	111.155	C2	C1	H3	111.155
C2	C1	H4	111.155	C2	C1	H5	111.155
H3	C1	H4	107.737	H3	C1	H5	107.737
H4	C1	H5	107.737	H6	C2	H7	107.737
H6	C2	H8	107.737	H7	C2	H8	107.737

	hartrees
Energy at 0K	-79.573308
Energy at 298.15K
HF Energy	-79.233943
Nuclear repulsion energy	42.107765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3122	2942	0.00
2	A₁'	1502	1416	0.00
3	A₁'	1036	976	0.00
4	A₁"	319i	301i	0.00
5	A₂"	3113	2934	65.81
6	A₂"	1453	1369	0.50
7	E'	3204	3019	61.71
7	E'	3204	3019	61.72
8	E'	1556	1466	9.85
8	E'	1556	1466	9.85
9	E'	922	869	1.53
9	E'	922	869	1.53
10	E"	3184	3000	0.00
10	E"	3184	3000	0.00
11	E"	1537	1449	0.00
11	E"	1537	1449	0.00
12	E"	1205	1136	0.00
12	E"	1205	1136	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.013	1.172
H4	-0.877	-0.507	1.172
H5	0.877	-0.507	1.172
H6	0.000	1.013	-1.172
H7	0.877	-0.507	-1.172
H8	-0.877	-0.507	-1.172

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5409	1.0899	1.0899	1.0899	2.1909	2.1909	2.1909
C2	1.5409		2.1909	2.1909	2.1909	1.0899	1.0899	1.0899
H3	1.0899	2.1909		1.7550	1.7550	2.3442	2.9283	2.9283
H4	1.0899	2.1909	1.7550		1.7550	2.9283	2.9283	2.3442
H5	1.0899	2.1909	1.7550	1.7550		2.9283	2.3442	2.9283
H6	2.1909	1.0899	2.3442	2.9283	2.9283		1.7550	1.7550
H7	2.1909	1.0899	2.9283	2.9283	2.3442	1.7550		1.7550
H8	2.1909	1.0899	2.9283	2.3442	2.9283	1.7550	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.623	C1	C2	H7	111.623
C1	C2	H8	111.623	C2	C1	H3	111.623
C2	C1	H4	111.623	C2	C1	H5	111.623
H3	C1	H4	107.236	H3	C1	H5	107.236
H4	C1	H5	107.236	H6	C2	H7	107.236
H6	C2	H8	107.236	H7	C2	H8	107.236

All results from a given calculation for C2H6 (Ethane)

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

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)