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	hartrees
Energy at 0K	-871.466866
Energy at 298.15K	-871.472888
HF Energy	-871.466866
Nuclear repulsion energy	198.603997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3122	3008	0.00
2	A_g	2509	2417	0.00
3	A_g	1535	1479	0.00
4	A_g	1351	1301	0.00
5	A_g	1109	1068	0.00
6	A_g	871	839	0.00
7	A_g	714	688	0.00
8	A_g	279	268	0.00
9	A_u	3210	3092	4.15
10	A_u	1169	1127	2.20
11	A_u	800	770	7.54
12	A_u	122	117	20.66
13	A_u	80	77	65.24
14	B_g	3184	3067	0.00
15	B_g	1352	1302	0.00
16	B_g	962	927	0.00
17	B_g	122	117	0.00
18	B_u	3133	3018	9.93
19	B_u	2510	2418	54.71
20	B_u	1534	1478	14.44
21	B_u	1284	1237	44.05
22	B_u	871	839	8.48
23	B_u	685	660	16.26
24	B_u	200	193	12.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.594	0.000
C2	-0.474	-0.594	0.000
S3	0.474	-1.973	0.000
S4	-0.474	1.973	0.000
H5	-0.320	-2.659	0.000
H6	0.320	2.659	0.000
H7	-1.114	-0.533	0.889
H8	-1.114	-0.533	-0.889
H9	1.114	0.533	0.889
H10	1.114	0.533	-0.889

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5197	2.5670	1.6730	3.3487	2.0708	2.1410	2.1410	1.0976	1.0976
C2	1.5197		1.6730	2.5670	2.0708	3.3487	1.0976	1.0976	2.1410	2.1410
S3	2.5670	1.6730		4.0580	1.0493	4.6346	2.3205	2.3205	2.7355	2.7355
S4	1.6730	2.5670	4.0580		4.6346	1.0493	2.7355	2.7355	2.3205	2.3205
H5	3.3487	2.0708	1.0493	4.6346		5.3567	2.4373	2.4373	3.6111	3.6111
H6	2.0708	3.3487	4.6346	1.0493	5.3567		3.6111	3.6111	2.4373	2.4373
H7	2.1410	1.0976	2.3205	2.7355	2.4373	3.6111		1.7786	2.4706	3.0442
H8	2.1410	1.0976	2.3205	2.7355	2.4373	3.6111	1.7786		3.0442	2.4706
H9	1.0976	2.1410	2.7355	2.3205	3.6111	2.4373	2.4706	3.0442		1.7786
H10	1.0976	2.1410	2.7355	2.3205	3.6111	2.4373	3.0442	2.4706	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.936	C1	C2	H7	108.696
C1	C2	H8	108.696	C1	S4	H6	96.348
C2	C1	S4	106.936	C2	C1	H9	108.696
C2	C1	H10	108.696	C2	S3	H5	96.348
S3	C2	H7	112.089	S3	C2	H8	112.089
S4	C1	H9	112.089	S4	C1	H10	112.089
H7	C2	H8	108.235	H9	C1	H10	108.235

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

using model chemistry: HSEh1PBE/3-21G

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
1	C	-0.674
2	C	-0.674
3	S	0.021
4	S	0.021
5	H	0.099
6	H	0.099
7	H	0.278
8	H	0.278
9	H	0.278
10	H	0.278

	x	y	z
x	6.798	-0.404	0.000
y	-0.404	11.117	0.000
z	0.000	0.000	4.384

<r²>	221.810
(<r²>)^1/2	14.893

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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