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	hartrees
Energy at 0K	-1308.587585
Energy at 298.15K	-1308.593111
HF Energy	-1308.587585
Nuclear repulsion energy	426.715469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	2964	12.29
2	A	3254	2949	3.37
3	A	3213	2912	29.22
4	A	3207	2907	10.92
5	A	1613	1462	0.02
6	A	1599	1449	6.33
7	A	1440	1305	19.40
8	A	1413	1281	1.83
9	A	1291	1170	9.46
10	A	1224	1110	0.34
11	A	1184	1074	415.12
12	A	1062	962	3.22
13	A	1052	954	23.91
14	A	975	884	27.47
15	A	911	826	43.17
16	A	753	682	0.58
17	A	740	671	6.15
18	A	539	488	8.50
19	A	531	481	1.35
20	A	501	454	0.24
21	A	413	374	5.47
22	A	271	246	0.05
23	A	237	215	2.25
24	A	116	105	1.30

Atom	x (Å)	y (Å)	z (Å)
H1	-2.658	-1.316	0.120
H2	-2.660	1.312	-0.143
S3	2.295	0.001	-0.008
C4	0.680	0.002	0.030
S5	-0.280	1.455	-0.083
S6	-0.277	-1.456	0.087
H7	-2.014	0.665	1.359
C8	-1.883	0.697	0.288
H9	-1.996	-0.666	-1.373
C10	-1.877	-0.699	-0.301

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6410	5.1268	3.5902	3.6575	2.3858	2.4240	2.1641	1.7576	1.0804
H2	2.6410		5.1268	3.5915	2.3855	3.6592	1.7580	1.0804	2.4219	2.1638
S3	5.1268	5.1268		1.6153	2.9571	2.9571	4.5686	4.2455	4.5517	4.2406
C4	3.5902	3.5915	1.6153		1.7444	1.7446	3.0757	2.6677	3.0945	2.6723
S5	3.6575	2.3855	2.9571	1.7444		2.9153	2.3895	1.8117	3.0181	2.6909
S6	2.3858	3.6592	2.9571	1.7446	2.9153		3.0218	2.6934	2.3896	1.8122
H7	2.4240	1.7580	4.5686	3.0757	2.3895	3.0218		1.0790	3.0388	2.1529
C8	2.1641	1.0804	4.2455	2.6677	1.8117	2.6934	1.0790		2.1519	1.5159
H9	1.7576	2.4219	4.5517	3.0945	3.0181	2.3896	3.0388	2.1519		1.0790
C10	1.0804	2.1638	4.2406	2.6723	2.6909	1.8122	2.1529	1.5159	1.0790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.471	H1	C10	C8	111.839
H1	C10	H9	108.967	H2	C8	S5	108.486
H2	C8	H7	108.996	H2	C8	C10	111.812
S3	C4	S5	123.277	S3	C4	S6	123.266
C4	S5	C8	97.196	C4	S6	C10	97.393
S5	C4	S6	113.349	S5	C8	H7	108.851
S5	C8	C10	107.604	S6	C10	C8	107.724
S6	C10	H9	108.826	H7	C8	C10	111.011
C8	C10	H9	110.934

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

using model chemistry: HF/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	0.087
2	H	0.087
3	S	-0.222
4	C	-0.059
5	S	0.087
6	S	0.086
7	H	0.086
8	C	-0.119
9	H	0.086
10	C	-0.119

	x	y	z	Total
	-5.460	-0.000	-0.001	5.460
CHELPG
AIM
ESP

	x	y	z
x	18.333	-0.000	-0.000
y	-0.000	12.163	-0.161
z	-0.000	-0.161	8.190

<r²>	273.085
(<r²>)^1/2	16.525

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

using model chemistry: HF/Def2TZVPP

States and conformations

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