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	hartrees
Energy at 0K	-1311.430843
Energy at 298.15K	-1311.435978
HF Energy	-1311.430843
Nuclear repulsion energy	423.652370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3001	7.69
2	A	3104	2988	2.19
3	A	3059	2944	18.94
4	A	3058	2943	9.54
5	A	1481	1426	0.44
6	A	1472	1417	7.44
7	A	1315	1266	16.68
8	A	1285	1237	2.01
9	A	1175	1131	6.44
10	A	1127	1084	0.56
11	A	1096	1055	267.57
12	A	991	954	0.56
13	A	963	927	11.68
14	A	874	841	13.46
15	A	821	791	62.87
16	A	680	654	0.88
17	A	669	644	2.62
18	A	493	475	8.77
19	A	481	463	1.85
20	A	457	440	1.02
21	A	386	372	1.69
22	A	243	234	0.03
23	A	221	212	1.42
24	A	109	105	1.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.680	-1.321	0.124
H2	-2.682	1.317	-0.147
S3	2.317	0.001	-0.009
C4	0.685	0.002	0.032
S5	-0.284	1.464	-0.083
S6	-0.281	-1.465	0.087
H7	-2.029	0.668	1.370
C8	-1.897	0.699	0.289
H9	-2.011	-0.670	-1.385
C10	-1.892	-0.701	-0.302

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6521	5.1707	3.6179	3.6799	2.4038	2.4365	2.1731	1.7740	1.0901
H2	2.6521		5.1707	3.6195	2.4036	3.6818	1.7744	1.0901	2.4350	2.1729
S3	5.1707	5.1707		1.6316	2.9842	2.9842	4.6078	4.2815	4.5905	4.2765
C4	3.6179	3.6195	1.6316		1.7573	1.7575	3.0990	2.6873	3.1194	2.6922
S5	3.6799	2.4036	2.9842	1.7573		2.9330	2.4060	1.8237	3.0382	2.7054
S6	2.4038	3.6818	2.9842	1.7575	2.9330		3.0416	2.7079	2.4063	1.8243
H7	2.4365	1.7744	4.6078	3.0990	2.4060	3.0416		1.0893	3.0626	2.1660
C8	2.1731	1.0901	4.2815	2.6873	1.8237	2.7079	1.0893		2.1653	1.5199
H9	1.7740	2.4350	4.5905	3.1194	3.0382	2.4063	3.0626	2.1653		1.0893
C10	1.0901	2.1729	4.2765	2.6922	2.7054	1.8243	2.1660	1.5199	1.0893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.500	H1	C10	C8	111.674
H1	C10	H9	108.977	H2	C8	S5	108.523
H2	C8	H7	109.006	H2	C8	C10	111.663
S3	C4	S5	123.385	S3	C4	S6	123.374
C4	S5	C8	97.239	C4	S6	C10	97.447
S5	C4	S6	113.123	S5	C8	H7	108.738
S5	C8	C10	107.676	S6	C10	C8	107.796
S6	C10	H9	108.721	H7	C8	C10	111.150
C8	C10	H9	111.091

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

using model chemistry: B3LYP/Def2TZVPP

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	0.113
2	H	0.113
3	S	-0.246
4	C	0.038
5	S	0.031
6	S	0.031
7	H	0.119
8	C	-0.159
9	H	0.120
10	C	-0.159

	x	y	z	Total
	-5.016	0.000	0.000	5.016
CHELPG
AIM
ESP

	x	y	z
x	19.349	-0.000	0.000
y	-0.000	13.347	-0.176
z	0.000	-0.176	8.458

<r²>	276.146
(<r²>)^1/2	16.618

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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