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	hartrees
Energy at 0K	-874.254436
Energy at 298.15K	-874.260886
Nuclear repulsion energy	202.658118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3233	2918	0.00
2	A_g	2894	2612	0.00
3	A_g	1628	1469	0.00
4	A_g	1482	1337	0.00
5	A_g	1183	1068	0.00
6	A_g	982	886	0.00
7	A_g	795	718	0.00
8	A_g	303	274	0.00
9	A_u	3305	2983	16.68
10	A_u	1239	1118	3.16
11	A_u	837	755	2.28
12	A_u	167	151	36.60
13	A_u	97	87	25.01
14	B_g	3284	2964	0.00
15	B_g	1418	1280	0.00
16	B_g	1066	962	0.00
17	B_g	177	160	0.00
18	B_u	3240	2924	36.88
19	B_u	2894	2612	26.83
20	B_u	1627	1469	6.95
21	B_u	1379	1244	71.67
22	B_u	984	888	9.53
23	B_u	781	705	13.22
24	B_u	218	197	8.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	0.000	-0.762	0.000
S3	1.729	-1.353	0.000
S4	-1.729	1.353	0.000
H5	1.470	-2.654	0.000
H6	-1.470	2.654	0.000
H7	-0.506	-1.137	0.880
H8	-0.506	-1.137	-0.880
H9	0.506	1.137	0.880
H10	0.506	1.137	-0.880

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5248	2.7322	1.8274	3.7192	2.3956	2.1532	2.1532	1.0818	1.0818
C2	1.5248		1.8274	2.7322	2.3956	3.7192	1.0818	1.0818	2.1532	2.1532
S3	2.7322	1.8274		4.3913	1.3270	5.1274	2.4122	2.4122	2.9099	2.9099
S4	1.8274	2.7322	4.3913		5.1274	1.3270	2.9099	2.9099	2.4122	2.4122
H5	3.7192	2.3956	1.3270	5.1274		6.0678	2.6422	2.6422	4.0090	4.0090
H6	2.3956	3.7192	5.1274	1.3270	6.0678		4.0090	4.0090	2.6422	2.6422
H7	2.1532	1.0818	2.4122	2.9099	2.6422	4.0090		1.7597	2.4882	3.0476
H8	2.1532	1.0818	2.4122	2.9099	2.6422	4.0090	1.7597		3.0476	2.4882
H9	1.0818	2.1532	2.9099	2.4122	4.0090	2.6422	2.4882	3.0476		1.7597
H10	1.0818	2.1532	2.9099	2.4122	4.0090	2.6422	3.0476	2.4882	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.848	C1	C2	H7	110.234
C1	C2	H8	110.234	C1	S4	H6	97.564
C2	C1	S4	108.848	C2	C1	H9	110.234
C2	C1	H10	110.234	C2	S3	H5	97.564
S3	C2	H7	109.331	S3	C2	H8	109.331
S4	C1	H9	109.331	S4	C1	H10	109.331
H7	C2	H8	108.847	H9	C1	H10	108.847

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

using model chemistry: HF/6-31G**

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
1	C	-0.381	-0.032
2	C	-0.381	-0.032
3	S	-0.007	-0.373
4	S	-0.007	-0.373
5	H	0.053	0.201
6	H	0.053	0.201
7	H	0.168	0.102
8	H	0.168	0.102
9	H	0.168	0.102
10	H	0.168	0.102

	x	y	z
x	8.812	-1.934	0.000
y	-1.934	8.601	0.000
z	0.000	0.000	5.590

<r²>	214.888
(<r²>)^1/2	14.659

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

using model chemistry: HF/6-31G**

States and conformations

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