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	hartrees
Energy at 0K	-1311.356985
Energy at 298.15K	-1311.362189
Nuclear repulsion energy	423.169433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3032	5.37
2	A	3149	3018	0.84
3	A	3091	2962	17.43
4	A	3089	2960	7.82
5	A	1458	1397	1.06
6	A	1442	1382	8.84
7	A	1307	1253	15.02
8	A	1264	1211	1.78
9	A	1177	1128	25.12
10	A	1131	1083	281.58
11	A	1119	1072	0.34
12	A	1013	971	3.15
13	A	956	916	6.63
14	A	892	855	44.42
15	A	839	804	36.04
16	A	697	668	0.61
17	A	692	664	3.56
18	A	509	488	8.25
19	A	478	458	1.87
20	A	454	435	1.18
21	A	388	372	1.61
22	A	247	236	0.03
23	A	225	216	1.42
24	A	109	104	1.29

Atom	x (Å)	y (Å)	z (Å)
H1	2.680	1.321	0.133
H2	2.680	-1.321	-0.133
S3	-2.318	-0.000	-0.000
C4	-0.679	0.000	0.000
S5	0.284	-1.468	-0.085
S6	0.284	1.468	0.085
H7	2.012	-0.662	1.390
C8	1.891	-0.696	0.301
H9	2.012	0.662	-1.390
C10	1.891	0.696	-0.301

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6556	5.1714	3.6117	3.6837	2.4015	2.4414	2.1726	1.7895	1.0966
H2	2.6556		5.1714	3.6118	2.4015	3.6838	1.7894	1.0966	2.4414	2.1726
S3	5.1714	5.1714		1.6392	2.9884	2.9884	4.5951	4.2765	4.5951	4.2765
C4	3.6117	3.6118	1.6392		1.7574	1.7574	3.0996	2.6791	3.0997	2.6791
S5	3.6837	2.4015	2.9884	1.7574		2.9410	2.4109	1.8244	3.0373	2.7042
S6	2.4015	3.6838	2.9884	1.7574	2.9410		3.0374	2.7042	2.4109	1.8244
H7	2.4414	1.7894	4.5951	3.0996	2.4109	3.0374		1.0961	3.0796	2.1726
C8	2.1726	1.0966	4.2765	2.6791	1.8244	2.7042	1.0961		2.1726	1.5169
H9	1.7895	2.4414	4.5951	3.0997	3.0373	2.4109	3.0796	2.1726		1.0961
C10	1.0966	2.1726	4.2765	2.6791	2.7042	1.8244	2.1726	1.5169	1.0961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	107.993	H1	C10	C8	111.451
H1	C10	H9	109.391	H2	C8	S5	107.992
H2	C8	H7	109.390	H2	C8	C10	111.452
S3	C4	S5	123.200	S3	C4	S6	123.202
C4	S5	C8	96.811	C4	S6	C10	96.811
S5	C4	S6	113.597	S5	C8	H7	108.704
S5	C8	C10	107.704	S6	C10	C8	107.707
S6	C10	H9	108.700	H7	C8	C10	111.485
C8	C10	H9	111.484

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

using model chemistry: mPW1PW91/aug-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	-0.074
2	H	-0.074
3	S	-0.030
4	C	-0.381
5	S	0.363
6	S	0.363
7	H	-0.146
8	C	0.063
9	H	-0.146
10	C	0.063

	x	y	z
x	19.942	0.000	0.000
y	0.000	14.454	0.152
z	0.000	0.152	9.790

<r²>	276.507
(<r²>)^1/2	16.628

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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