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	hartrees
Energy at 0K	-1311.202991
Energy at 298.15K	-1311.208261
HF Energy	-1311.202991
Nuclear repulsion energy	423.271525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3025	4.38
2	A	3165	3015	1.87
3	A	3104	2957	16.19
4	A	3103	2956	9.70
5	A	1498	1427	0.93
6	A	1483	1413	9.87
7	A	1335	1272	17.34
8	A	1300	1238	3.68
9	A	1192	1136	28.28
10	A	1144	1090	0.48
11	A	1141	1087	307.42
12	A	1012	964	2.06
13	A	990	943	10.55
14	A	905	862	27.49
15	A	857	817	54.64
16	A	707	673	0.48
17	A	699	665	4.03
18	A	509	485	10.44
19	A	495	471	2.53
20	A	465	443	0.95
21	A	396	377	1.89
22	A	259	247	0.24
23	A	227	217	1.78
24	A	105	100	1.49

Atom	x (Å)	y (Å)	z (Å)
H1	-2.680	-1.319	0.114
H2	-2.682	1.314	-0.139
S3	2.314	0.001	-0.010
C4	0.681	0.003	0.036
S5	-0.285	1.470	-0.083
S6	-0.282	-1.471	0.087
H7	-2.022	0.658	1.378
C8	-1.891	0.697	0.294
H9	-2.002	-0.659	-1.394
C10	-1.885	-0.700	-0.308

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6451	5.1676	3.6122	3.6814	2.4030	2.4369	2.1726	1.7803	1.0928
H2	2.6451		5.1677	3.6139	2.4027	3.6836	1.7806	1.0928	2.4354	2.1725
S3	5.1676	5.1677		1.6343	2.9865	2.9866	4.5997	4.2732	4.5810	4.2678
C4	3.6122	3.6139	1.6343		1.7609	1.7611	3.0875	2.6763	3.1117	2.6822
S5	3.6814	2.4027	2.9865	1.7609		2.9461	2.4107	1.8214	3.0332	2.7051
S6	2.4030	3.6836	2.9866	1.7611	2.9461		3.0369	2.7079	2.4110	1.8221
H7	2.4369	1.7806	4.5997	3.0875	2.4107	3.0369		1.0930	3.0694	2.1692
C8	2.1726	1.0928	4.2732	2.6763	1.8214	2.7079	1.0930		2.1685	1.5213
H9	1.7803	2.4354	4.5810	3.1117	3.0332	2.4110	3.0694	2.1685		1.0930
C10	1.0928	2.1725	4.2678	2.6822	2.7051	1.8221	2.1692	1.5213	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.447	H1	C10	C8	111.372
H1	C10	H9	109.071	H2	C8	S5	108.471
H2	C8	H7	109.105	H2	C8	C10	111.365
S3	C4	S5	123.157	S3	C4	S6	123.149
C4	S5	C8	96.661	C4	S6	C10	96.912
S5	C4	S6	113.541	S5	C8	H7	109.042
S5	C8	C10	107.704	S6	C10	C8	107.837
S6	C10	H9	109.020	H7	C8	C10	111.084
C8	C10	H9	111.025

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

using model chemistry: wB97X-D/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	0.209
2	H	0.209
3	S	-0.127
4	C	-0.351
5	S	0.260
6	S	0.260
7	H	0.219
8	C	-0.449
9	H	0.219
10	C	-0.449

	x	y	z	Total
	-5.375	-0.000	-0.000	5.375
CHELPG
AIM
ESP

	x	y	z
x	18.883	0.000	-0.000
y	0.000	12.961	-0.147
z	-0.000	-0.147	8.747

<r²>	276.406
(<r²>)^1/2	16.625

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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