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	hartrees
Energy at 0K	-1304.058624
Energy at 298.15K	-1304.063488
Nuclear repulsion energy	409.775350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3084	1.61
2	A	3095	3067	0.06
3	A	3036	3009	4.88
4	A	3033	3005	3.23
5	A	1466	1453	2.57
6	A	1461	1447	18.09
7	A	1302	1290	14.84
8	A	1257	1246	3.84
9	A	1152	1141	0.31
10	A	1124	1113	0.89
11	A	1041	1032	248.10
12	A	990	981	11.50
13	A	923	914	4.57
14	A	837	829	5.85
15	A	740	733	88.28
16	A	622	616	0.22
17	A	607	602	6.28
18	A	449	445	2.72
19	A	439	435	9.36
20	A	425	421	2.20
21	A	363	360	0.06
22	A	239	237	0.53
23	A	226	224	1.87
24	A	100	99	1.61

Atom	x (Å)	y (Å)	z (Å)
H1	2.753	-1.333	-0.043
H2	2.753	1.333	0.044
S3	-2.387	0.000	0.000
C4	-0.712	-0.000	-0.000
S5	0.297	1.529	0.090
S6	0.297	-1.529	-0.090
H7	2.008	0.596	-1.437
C8	1.953	0.682	-0.341
H9	2.008	-0.596	1.438
C10	1.953	-0.682	0.342

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6680	5.3105	3.7129	3.7745	2.4649	2.4944	2.1888	1.8141	1.1015
H2	2.6680		5.3104	3.7129	2.4648	3.7745	1.8141	1.1015	2.4944	2.1888
S3	5.3105	5.3104		1.6752	3.0900	3.0901	4.6624	4.4062	4.6617	4.4060
C4	3.7129	3.7129	1.6752		1.8340	1.8340	3.1334	2.7715	3.1329	2.7713
S5	3.7745	2.4648	3.0900	1.8340		3.0639	2.4761	1.9096	3.0432	2.7740
S6	2.4649	3.7745	3.0901	1.8340	3.0639		3.0432	2.7740	2.4761	1.9096
H7	2.4944	1.8141	4.6624	3.1334	2.4761	3.0432		1.1004	3.1120	2.1911
C8	2.1888	1.1015	4.4062	2.7715	1.9096	2.7740	1.1004		2.1911	1.5253
H9	1.8141	2.4944	4.6617	3.1329	3.0432	2.4761	3.1120	2.1911		1.1004
C10	1.1015	2.1888	4.4060	2.7713	2.7740	1.9096	2.1911	1.5253	1.1004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	106.794	H1	C10	C8	111.858
H1	C10	H9	110.945	H2	C8	S5	106.792
H2	C8	H7	110.945	H2	C8	C10	111.856
S3	C4	S5	123.353	S3	C4	S6	123.355
C4	S5	C8	95.493	C4	S6	C10	95.488
S5	C4	S6	113.292	S5	C8	H7	107.637
S5	C8	C10	107.191	S6	C10	C8	107.191
S6	C10	H9	107.636	H7	C8	C10	112.108
C8	C10	H9	112.106

All results from a given calculation for C₃H₄S₃ (1,3-Dithiolane-2-thione)

using model chemistry: PBEPBE/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	H	0.275
2	H	0.275
3	S	0.183
4	C	-0.928
5	S	0.485
6	S	0.485
7	H	0.278
8	C	-0.665
9	H	0.278
10	C	-0.665

	x	y	z	Total
	5.290	0.000	0.001	5.290
CHELPG
AIM
ESP

	x	y	z
x	18.018	0.000	-0.000
y	0.000	11.631	0.322
z	-0.000	0.322	5.932

<r²>	292.474
(<r²>)^1/2	17.102

All results from a given calculation for C3H4S3 (1,3-Dithiolane-2-thione)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₃H₄S₃ (1,3-Dithiolane-2-thione)