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	hartrees
Energy at 0K	-876.224340
Energy at 298.15K	-876.230514
HF Energy	-876.224340
Nuclear repulsion energy	201.898741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3067	2959	0.00
2	A_g	2704	2610	0.00
3	A_g	1497	1445	0.00
4	A_g	1315	1269	0.00
5	A_g	1097	1059	0.00
6	A_g	886	855	0.00
7	A_g	730	705	0.00
8	A_g	270	261	0.00
9	A_u	3142	3032	9.67
10	A_u	1113	1074	3.62
11	A_u	771	744	2.33
12	A_u	171	165	32.22
13	A_u	89	86	15.23
14	B_g	3118	3009	0.00
15	B_g	1296	1251	0.00
16	B_g	961	927	0.00
17	B_g	175	169	0.00
18	B_u	3075	2967	24.48
19	B_u	2705	2610	9.31
20	B_u	1500	1448	4.09
21	B_u	1232	1189	56.01
22	B_u	882	851	2.52
23	B_u	710	685	9.16
24	B_u	190	183	7.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.585	0.000
C2	-0.489	-0.585	0.000
S3	0.489	-2.142	0.000
S4	-0.489	2.142	0.000
H5	-0.565	-2.974	0.000
H6	0.565	2.974	0.000
H7	-1.120	-0.560	0.891
H8	-1.120	-0.560	-0.891
H9	1.120	0.560	0.891
H10	1.120	0.560	-0.891

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5256	2.7276	1.8387	3.7125	2.3902	2.1667	2.1667	1.0923	1.0923
C2	1.5256		1.8387	2.7276	2.3902	3.7125	1.0923	1.0923	2.1667	2.1667
S3	2.7276	1.8387		4.3948	1.3431	5.1172	2.4267	2.4267	2.9142	2.9142
S4	1.8387	2.7276	4.3948		5.1172	1.3431	2.9142	2.9142	2.4267	2.4267
H5	3.7125	2.3902	1.3431	5.1172		6.0551	2.6331	2.6331	4.0154	4.0154
H6	2.3902	3.7125	5.1172	1.3431	6.0551		4.0154	4.0154	2.6331	2.6331
H7	2.1667	1.0923	2.4267	2.9142	2.6331	4.0154		1.7825	2.5043	3.0738
H8	2.1667	1.0923	2.4267	2.9142	2.6331	4.0154	1.7825		3.0738	2.5043
H9	1.0923	2.1667	2.9142	2.4267	4.0154	2.6331	2.5043	3.0738		1.7825
H10	1.0923	2.1667	2.9142	2.4267	4.0154	2.6331	3.0738	2.5043	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	107.981	C1	C2	H7	110.628
C1	C2	H8	110.628	C1	S4	H6	96.142
C2	C1	S4	107.981	C2	C1	H9	110.628
C2	C1	H10	110.628	C2	S3	H5	96.142
S3	C2	H7	109.106	S3	C2	H8	109.106
S4	C1	H9	109.106	S4	C1	H10	109.106
H7	C2	H8	109.352	H9	C1	H10	109.352

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2SHCH2SH (1,2-Ethanedithiol)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)