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	hartrees
Energy at 0K	-1311.396931
Energy at 298.15K	-1311.402099
Nuclear repulsion energy	423.814411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3030	4.56
2	A	3140	3018	0.98
3	A	3081	2962	15.09
4	A	3078	2959	8.75
5	A	1443	1387	1.22
6	A	1427	1372	7.78
7	A	1298	1248	16.32
8	A	1253	1204	1.60
9	A	1176	1130	64.44
10	A	1141	1097	209.28
11	A	1111	1068	0.88
12	A	1007	968	3.49
13	A	944	908	4.50
14	A	885	850	44.00
15	A	833	800	39.24
16	A	692	665	0.96
17	A	691	664	2.91
18	A	504	485	7.88
19	A	476	458	1.51
20	A	448	431	0.85
21	A	386	371	1.37
22	A	243	234	0.05
23	A	231	222	1.46
24	A	107	103	1.02

Atom	x (Å)	y (Å)	z (Å)
H1	-2.681	1.322	-0.100
H2	-2.681	-1.322	0.100
S3	2.313	-0.000	0.000
C4	0.677	0.000	0.000
S5	-0.286	-1.468	0.087
S6	-0.286	1.468	-0.087
H7	-1.986	-0.640	-1.403
C8	-1.881	-0.690	-0.310
H9	-1.986	0.640	1.403
C10	-1.881	0.690	0.310

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6514	5.1671	3.6106	3.6816	2.3992	2.4559	2.1756	1.7905	1.0984
H2	2.6514		5.1671	3.6106	2.3992	3.6816	1.7905	1.0984	2.4558	2.1756
S3	5.1671	5.1671		1.6357	2.9867	2.9867	4.5677	4.2623	4.5677	4.2623
C4	3.6106	3.6106	1.6357		1.7584	1.7584	3.0780	2.6685	3.0780	2.6685
S5	3.6816	2.3992	2.9867	1.7584		2.9415	2.4078	1.8187	3.0109	2.6932
S6	2.3992	3.6816	2.9867	1.7584	2.9415		3.0110	2.6932	2.4078	1.8187
H7	2.4559	1.7905	4.5677	3.0780	2.4078	3.0110		1.0988	3.0844	2.1720
C8	2.1756	1.0984	4.2623	2.6685	1.8187	2.6932	1.0988		2.1720	1.5139
H9	1.7905	2.4558	4.5677	3.0780	3.0109	2.4078	3.0844	2.1720		1.0988
C10	1.0984	2.1756	4.2623	2.6685	2.6932	1.8187	2.1720	1.5139	1.0988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.112	H1	C10	C8	111.796
H1	C10	H9	109.152	H2	C8	S5	108.112
H2	C8	H7	109.152	H2	C8	C10	111.795
S3	C4	S5	123.237	S3	C4	S6	123.237
C4	S5	C8	96.475	C4	S6	C10	96.474
S5	C4	S6	113.527	S5	C8	H7	108.716
S5	C8	C10	107.477	S6	C10	C8	107.477
S6	C10	H9	108.715	H7	C8	C10	111.475
C8	C10	H9	111.475

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

using model chemistry: B1B95/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	0.079
2	H	0.079
3	S	-0.111
4	C	-0.268
5	S	0.153
6	S	0.153
7	H	0.091
8	C	-0.133
9	H	0.091
10	C	-0.133

	x	y	z
x	17.813	0.000	0.000
y	0.000	11.612	-0.217
z	0.000	-0.217	6.587

<r²>	275.045
(<r²>)^1/2	16.584

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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