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	hartrees
Energy at 0K	-1311.128802
Energy at 298.15K	-1311.133967
Nuclear repulsion energy	424.529124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3021	3.93
2	A	3128	3007	1.15
3	A	3073	2954	14.22
4	A	3071	2953	7.16
5	A	1468	1411	0.19
6	A	1456	1400	6.66
7	A	1309	1258	17.84
8	A	1272	1223	1.76
9	A	1173	1128	22.93
10	A	1123	1080	266.58
11	A	1121	1077	0.54
12	A	1003	964	1.51
13	A	958	921	6.98
14	A	885	851	36.23
15	A	836	804	48.03
16	A	698	672	0.86
17	A	692	665	2.83
18	A	505	486	7.60
19	A	481	462	1.33
20	A	456	438	0.59
21	A	386	372	1.47
22	A	241	232	0.00
23	A	221	212	1.52
24	A	110	105	1.23

Atom	x (Å)	y (Å)	z (Å)
H1	-2.671	-1.323	0.146
H2	-2.671	1.323	-0.146
S3	2.310	-0.000	0.000
C4	0.679	-0.000	-0.000
S5	-0.281	1.461	-0.085
S6	-0.281	-1.461	0.085
H7	-2.018	0.677	1.381
C8	-1.887	0.701	0.295
H9	-2.018	-0.677	-1.381
C10	-1.887	-0.701	-0.295

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6614	5.1559	3.6051	3.6763	2.3947	2.4396	2.1750	1.7817	1.0936
H2	2.6614		5.1559	3.6051	2.3947	3.6762	1.7817	1.0936	2.4396	2.1750
S3	5.1559	5.1559		1.6307	2.9761	2.9761	4.5926	4.2656	4.5928	4.2657
C4	3.6051	3.6051	1.6307		1.7507	1.7507	3.1047	2.6769	3.1043	2.6768
S5	3.6763	2.3947	2.9761	1.7507		2.9272	2.4036	1.8172	3.0441	2.7013
S6	2.3947	3.6762	2.9761	1.7507	2.9272		3.0440	2.7013	2.4036	1.8172
H7	2.4396	1.7817	4.5926	3.1047	2.4036	3.0440		1.0936	3.0757	2.1735
C8	2.1750	1.0936	4.2656	2.6769	1.8172	2.7013	1.0936		2.1735	1.5206
H9	1.7817	2.4396	4.5928	3.1043	3.0441	2.4036	3.0757	2.1735		1.0936
C10	1.0936	2.1750	4.2657	2.6768	2.7013	1.8172	2.1735	1.5206	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.128	H1	C10	C8	111.566
H1	C10	H9	109.098	H2	C8	S5	108.128
H2	C8	H7	109.097	H2	C8	C10	111.566
S3	C4	S5	123.277	S3	C4	S6	123.277
C4	S5	C8	97.211	C4	S6	C10	97.208
S5	C4	S6	113.446	S5	C8	H7	108.777
S5	C8	C10	107.726	S6	C10	C8	107.724
S6	C10	H9	108.777	H7	C8	C10	111.445
C8	C10	H9	111.446

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.178
2	H	0.178
3	S	-0.285
4	C	0.111
5	S	0.025
6	S	0.025
7	H	0.183
8	C	-0.298
9	H	0.183
10	C	-0.298

	x	y	z
x	18.071	0.006	-0.001
y	0.006	12.440	-0.162
z	-0.001	-0.162	7.925

<r²>	274.539
(<r²>)^1/2	16.569

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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