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	hartrees
Energy at 0K	-1304.766087
Energy at 298.15K	-1304.771039
Nuclear repulsion energy	410.568958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3075	2.08
2	A	3170	3058	0.01
3	A	3114	3005	5.83
4	A	3111	3001	2.95
5	A	1521	1467	1.39
6	A	1515	1462	15.76
7	A	1344	1297	17.08
8	A	1304	1258	3.49
9	A	1189	1148	0.05
10	A	1157	1117	0.58
11	A	1050	1013	256.19
12	A	1001	966	8.23
13	A	954	921	10.13
14	A	863	833	5.65
15	A	748	722	83.16
16	A	633	610	0.25
17	A	612	590	8.28
18	A	462	446	2.34
19	A	445	429	10.55
20	A	437	422	1.57
21	A	370	357	0.31
22	A	248	239	0.31
23	A	222	215	1.89
24	A	99	96	1.65

Atom	x (Å)	y (Å)	z (Å)
H1	2.739	1.331	0.075
H2	2.739	-1.331	-0.075
S3	-2.380	0.000	0.000
C4	-0.712	0.000	-0.000
S5	0.292	-1.527	-0.087
S6	0.292	1.527	0.087
H7	2.029	-0.621	1.415
C8	1.955	-0.687	0.329
H9	2.029	0.621	-1.414
C10	1.955	0.687	-0.329

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6656	5.2897	3.6990	3.7655	2.4546	2.4714	2.1790	1.7961	1.0916
H2	2.6656		5.2897	3.6990	2.4546	3.7654	1.7961	1.0916	2.4714	2.1790
S3	5.2897	5.2897		1.6685	3.0790	3.0790	4.6721	4.4019	4.6721	4.4019
C4	3.6990	3.6990	1.6685		1.8294	1.8294	3.1463	2.7736	3.1461	2.7736
S5	3.7655	2.4546	3.0790	1.8294		3.0587	2.4684	1.9093	3.0647	2.7793
S6	2.4546	3.7654	3.0790	1.8294	3.0587		3.0647	2.7793	2.4684	1.9093
H7	2.4714	1.7961	4.6721	3.1463	2.4684	3.0647		1.0902	3.0898	2.1806
C8	2.1790	1.0916	4.4019	2.7736	1.9093	2.7793	1.0902		2.1806	1.5227
H9	1.7961	2.4714	4.6721	3.1461	3.0647	2.4684	3.0898	2.1806		1.0902
C10	1.0916	2.1790	4.4019	2.7736	2.7793	1.9093	2.1806	1.5227	1.0902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	106.559	H1	C10	C8	111.862
H1	C10	H9	110.814	H2	C8	S5	106.558
H2	C8	H7	110.812	H2	C8	C10	111.858
S3	C4	S5	123.278	S3	C4	S6	123.280
C4	S5	C8	95.757	C4	S6	C10	95.756
S5	C4	S6	113.442	S5	C8	H7	107.606
S5	C8	C10	107.624	S6	C10	C8	107.623
S6	C10	H9	107.602	H7	C8	C10	112.080
C8	C10	H9	112.078

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

using model chemistry: B3LYP/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	ESP
1	H	0.261	0.147
2	H	0.261	0.147
3	S	0.174	-0.205
4	C	-0.907	0.135
5	S	0.474	-0.102
6	S	0.474	-0.102
7	H	0.264	0.134
8	C	-0.632	-0.144
9	H	0.264	0.134
10	C	-0.632	-0.144

	x	y	z
x	17.736	0.000	-0.000
y	0.000	11.187	0.322
z	-0.000	0.322	5.794

<r²>	291.815
(<r²>)^1/2	17.083

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

using model chemistry: B3LYP/3-21G

States and conformations

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