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	hartrees
Energy at 0K	-1311.242236
Energy at 298.15K	-1311.247108
Nuclear repulsion energy	415.473148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3041	3046	11.07
2	A	3027	3032	1.71
3	A	2979	2983	21.57
4	A	2975	2980	11.83
5	A	1407	1410	0.22
6	A	1395	1398	4.54
7	A	1256	1258	20.86
8	A	1213	1215	1.23
9	A	1119	1121	10.44
10	A	1072	1074	0.74
11	A	1053	1055	225.56
12	A	959	960	1.89
13	A	915	916	6.40
14	A	826	827	5.75
15	A	761	762	74.39
16	A	633	634	0.75
17	A	619	620	3.20
18	A	456	457	8.82
19	A	451	451	1.51
20	A	429	430	1.17
21	A	369	369	0.76
22	A	231	231	0.17
23	A	215	215	1.24
24	A	104	104	0.83

Atom	x (Å)	y (Å)	z (Å)
H1	2.723	1.340	0.138
H2	2.723	-1.340	-0.138
S3	-2.358	0.000	0.000
C4	-0.700	0.000	0.000
S5	0.288	-1.498	-0.085
S6	0.288	1.498	0.085
H7	2.049	-0.679	1.403
C8	1.929	-0.705	0.302
H9	2.049	0.679	-1.403
C10	1.929	0.705	-0.302

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6947	5.2567	3.6785	3.7463	2.4403	2.4762	2.2002	1.8075	1.1080
H2	2.6947		5.2567	3.6785	2.4403	3.7463	1.8075	1.1080	2.4762	2.2002
S3	5.2567	5.2567		1.6582	3.0424	3.0424	4.6746	4.3552	4.6747	4.3553
C4	3.6785	3.6785	1.6582		1.7969	1.7969	3.1601	2.7386	3.1602	2.7386
S5	3.7463	2.4403	3.0424	1.7969		3.0015	2.4471	1.8632	3.0945	2.7556
S6	2.4403	3.7463	3.0424	1.7969	3.0015		3.0945	2.7557	2.4471	1.8632
H7	2.4762	1.8075	4.6746	3.1601	2.4471	3.0945		1.1077	3.1175	2.1996
C8	2.2002	1.1080	4.3552	2.7386	1.8632	2.7557	1.1077		2.1996	1.5342
H9	1.8075	2.4762	4.6747	3.1602	3.0945	2.4471	3.1175	2.1996		1.1077
C10	1.1080	2.2002	4.3553	2.7386	2.7556	1.8632	2.1996	1.5342	1.1077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	107.706	H1	C10	C8	111.736
H1	C10	H9	109.323	H2	C8	S5	107.706
H2	C8	H7	109.322	H2	C8	C10	111.736
S3	C4	S5	123.364	S3	C4	S6	123.365
C4	S5	C8	96.855	C4	S6	C10	96.856
S5	C4	S6	113.271	S5	C8	H7	108.205
S5	C8	C10	108.013	S6	C10	C8	108.013
S6	C10	H9	108.203	H7	C8	C10	111.707
C8	C10	H9	111.708

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

using model chemistry: BLYP/cc-pVDZ

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	0.047
2	H	0.047
3	S	-0.118
4	C	-0.219
5	S	0.128
6	S	0.128
7	H	0.060
8	C	-0.066
9	H	0.060
10	C	-0.066

	x	y	z
x	18.741	-0.015	-0.003
y	-0.015	12.206	0.223
z	-0.003	0.223	6.724

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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