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	hartrees
Energy at 0K	-874.299407
Energy at 298.15K	-874.305874
Nuclear repulsion energy	202.615000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3234	2925	0.00
2	A_g	2830	2559	0.00
3	A_g	1633	1477	0.00
4	A_g	1487	1345	0.00
5	A_g	1183	1070	0.00
6	A_g	978	884	0.00
7	A_g	788	713	0.00
8	A_g	303	274	0.00
9	A_u	3302	2986	23.00
10	A_u	1246	1127	9.63
11	A_u	841	760	5.44
12	A_u	170	154	41.26
13	A_u	96	87	25.69
14	B_g	3278	2965	0.00
15	B_g	1427	1291	0.00
16	B_g	1069	967	0.00
17	B_g	184	167	0.00
18	B_u	3241	2931	44.73
19	B_u	2830	2560	24.95
20	B_u	1635	1478	5.95
21	B_u	1384	1251	95.53
22	B_u	980	886	8.21
23	B_u	773	699	14.05
24	B_u	218	197	8.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.761	0.000
C2	0.000	-0.761	0.000
S3	1.730	-1.353	0.000
S4	-1.730	1.353	0.000
H5	1.463	-2.658	0.000
H6	-1.463	2.658	0.000
H7	-0.504	-1.137	0.879
H8	-0.504	-1.137	-0.879
H9	0.504	1.137	0.879
H10	0.504	1.137	-0.879

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5224	2.7321	1.8286	3.7188	2.3953	2.1513	2.1513	1.0805	1.0805
C2	1.5224		1.8286	2.7321	2.3953	3.7188	1.0805	1.0805	2.1513	2.1513
S3	2.7321	1.8286		4.3930	1.3315	5.1268	2.4103	2.4103	2.9115	2.9115
S4	1.8286	2.7321	4.3930		5.1268	1.3315	2.9115	2.9115	2.4103	2.4103
H5	3.7188	2.3953	1.3315	5.1268		6.0676	2.6372	2.6372	4.0112	4.0112
H6	2.3953	3.7188	5.1268	1.3315	6.0676		4.0112	4.0112	2.6372	2.6372
H7	2.1513	1.0805	2.4103	2.9115	2.6372	4.0112		1.7585	2.4862	3.0453
H8	2.1513	1.0805	2.4103	2.9115	2.6372	4.0112	1.7585		3.0453	2.4862
H9	1.0805	2.1513	2.9115	2.4103	4.0112	2.6372	2.4862	3.0453		1.7585
H10	1.0805	2.1513	2.9115	2.4103	4.0112	2.6372	3.0453	2.4862	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.891	C1	C2	H7	110.325
C1	C2	H8	110.325	C1	S4	H6	97.323
C2	C1	S4	108.891	C2	C1	H9	110.325
C2	C1	H10	110.325	C2	S3	H5	97.323
S3	C2	H7	109.177	S3	C2	H8	109.177
S4	C1	H9	109.177	S4	C1	H10	109.177
H7	C2	H8	108.924	H9	C1	H10	108.924

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

using model chemistry: HF/6-311G*

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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Number	Element	Mulliken	CHELPG	ESP
1	C	-0.556	0.029	-0.161
2	C	-0.556	0.029	-0.188
3	S	-0.103	-0.390	-0.362
4	S	-0.103	-0.390	-0.362
5	H	0.143	0.204	0.212
6	H	0.143	0.204	0.206
7	H	0.258	0.078	0.166
8	H	0.258	0.078	0.166
9	H	0.258	0.078	0.162
10	H	0.258	0.078	0.162

	x	y	z
x	9.502	-1.994	0.000
y	-1.994	8.938	0.000
z	0.000	0.000	5.369

<r²>	215.347
(<r²>)^1/2	14.675

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

using model chemistry: HF/6-311G*

States and conformations

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