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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	-78.996510
Energy at 298.15K	-79.002474
HF Energy	-78.793431
Nuclear repulsion energy	41.916355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3091	2879	0.00
2	A_1g	1503	1401	0.00
3	A_1g	976	909	0.00
4	A_1u	315	294	0.00
5	A_2u	3086	2875	40.97
6	A_2u	1507	1404	4.95
7	E_g	3137	2922	0.00
7	E_g	3137	2922	0.00
8	E_g	1605	1496	0.00
8	E_g	1605	1496	0.00
9	E_g	1296	1207	0.00
9	E_g	1296	1207	0.00
10	E_u	3160	2944	57.97
10	E_u	3160	2944	57.97
11	E_u	1608	1498	8.92
11	E_u	1608	1498	8.92
12	E_u	876	816	5.93
12	E_u	876	816	5.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
H3	0.000	1.024	1.163
H4	-0.887	-0.512	1.163
H5	0.887	-0.512	1.163
H6	0.000	-1.024	-1.163
H7	-0.887	0.512	-1.163
H8	0.887	0.512	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5517	1.0949	1.0949	1.0949	2.1927	2.1927	2.1927
C2	1.5517		2.1927	2.1927	2.1927	1.0949	1.0949	1.0949
H3	1.0949	2.1927		1.7738	1.7738	3.0994	2.5416	2.5416
H4	1.0949	2.1927	1.7738		1.7738	2.5416	2.5416	3.0994
H5	1.0949	2.1927	1.7738	1.7738		2.5416	3.0994	2.5416
H6	2.1927	1.0949	3.0994	2.5416	2.5416		1.7738	1.7738
H7	2.1927	1.0949	2.5416	2.5416	3.0994	1.7738		1.7738
H8	2.1927	1.0949	2.5416	3.0994	2.5416	1.7738	1.7738

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: CID/3-21G

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	110.712	C1	C2	H7	110.712
C1	C2	H8	110.712	C2	C1	H3	110.712
C2	C1	H4	110.712	C2	C1	H5	110.712
H3	C1	H4	108.203	H3	C1	H5	108.203
H4	C1	H5	108.203	H6	C2	H7	108.203
H6	C2	H8	108.203	H7	C2	H8	108.203

	hartrees
Energy at 0K	-78.991926
Energy at 298.15K
HF Energy	-78.789026
Nuclear repulsion energy	41.741207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3103	2890	0.00
2	A₁'	1525	1420	0.00
3	A₁'	964	898	0.00
4	A₁"	306i	285i	0.00
5	A₂"	3091	2880	43.60
6	A₂"	1503	1400	4.41
7	E'	3165	2949	51.03
7	E'	3165	2949	51.03
8	E'	1617	1506	10.45
8	E'	1617	1506	10.45
9	E'	956	891	5.69
9	E'	956	891	5.69
10	E"	3143	2928	0.00
10	E"	3143	2928	0.00
11	E"	1602	1492	0.00
11	E"	1602	1492	0.00
12	E"	1242	1157	0.00
12	E"	1242	1157	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.783
C2	0.000	0.000	-0.783
H3	0.000	1.021	1.177
H4	-0.884	-0.510	1.177
H5	0.884	-0.510	1.177
H6	0.000	1.021	-1.177
H7	0.884	-0.510	-1.177
H8	-0.884	-0.510	-1.177

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5664	1.0941	1.0941	1.0941	2.2104	2.2104	2.2104
C2	1.5664		2.2104	2.2104	2.2104	1.0941	1.0941	1.0941
H3	1.0941	2.2104		1.7677	1.7677	2.3550	2.9446	2.9446
H4	1.0941	2.2104	1.7677		1.7677	2.9446	2.9446	2.3550
H5	1.0941	2.2104	1.7677	1.7677		2.9446	2.3550	2.9446
H6	2.2104	1.0941	2.3550	2.9446	2.9446		1.7677	1.7677
H7	2.2104	1.0941	2.9446	2.9446	2.3550	1.7677		1.7677
H8	2.2104	1.0941	2.9446	2.3550	2.9446	1.7677	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.124	C1	C2	H7	111.124
C1	C2	H8	111.124	C2	C1	H3	111.124
C2	C1	H4	111.124	C2	C1	H5	111.124
H3	C1	H4	107.769	H3	C1	H5	107.769
H4	C1	H5	107.769	H6	C2	H7	107.769
H6	C2	H8	107.769	H7	C2	H8	107.769

All results from a given calculation for C2H6 (Ethane)

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)