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	hartrees
Energy at 0K	-1301.948439
Energy at 298.15K	-1301.953749
Nuclear repulsion energy	414.331560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3354	3037	0.82
2	A	3337	3022	0.08
3	A	3281	2971	9.12
4	A	3275	2966	2.84
5	A	1629	1476	1.02
6	A	1620	1467	18.30
7	A	1451	1314	18.71
8	A	1418	1284	4.08
9	A	1292	1170	0.04
10	A	1251	1133	0.22
11	A	1123	1017	315.49
12	A	1049	950	11.52
13	A	1034	937	21.41
14	A	935	847	7.40
15	A	835	756	48.39
16	A	691	626	1.32
17	A	666	603	14.77
18	A	514	465	1.69
19	A	485	439	0.44
20	A	484	438	7.46
21	A	396	359	2.74
22	A	273	247	0.02
23	A	230	208	2.31
24	A	100	90	2.18

Atom	x (Å)	y (Å)	z (Å)
H1	2.708	1.324	0.107
H2	2.708	-1.324	-0.107
S3	-2.356	-0.000	0.000
C4	-0.702	0.000	-0.000
S5	0.285	-1.512	-0.085
S6	0.285	1.513	0.085
H7	2.036	-0.647	1.387
C8	1.941	-0.693	0.315
H9	2.036	0.647	-1.387
C10	1.941	0.693	-0.314

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6565	5.2352	3.6592	3.7352	2.4301	2.4441	2.1677	1.7723	1.0788
H2	2.6565		5.2352	3.6592	2.4301	3.7352	1.7723	1.0789	2.4441	2.1677
S3	5.2352	5.2352		1.6543	3.0448	3.0448	4.6509	4.3640	4.6511	4.3640
C4	3.6592	3.6592	1.6543		1.8080	1.8080	3.1366	2.7503	3.1362	2.7501
S5	3.7352	2.4301	3.0448	1.8080		3.0298	2.4455	1.8903	3.0698	2.7675
S6	2.4301	3.7352	3.0448	1.8080	3.0298		3.0698	2.7675	2.4456	1.8903
H7	2.4441	1.7723	4.6509	3.1366	2.4455	3.0698		1.0773	3.0605	2.1678
C8	2.1677	1.0789	4.3640	2.7503	1.8903	2.7675	1.0773		2.1678	1.5221
H9	1.7723	2.4441	4.6511	3.1362	3.0698	2.4456	3.0605	2.1678		1.0773
C10	1.0788	2.1677	4.3640	2.7501	2.7675	1.8903	2.1678	1.5221	1.0773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	106.645	H1	C10	C8	111.771
H1	C10	H9	110.567	H2	C8	S5	106.644
H2	C8	H7	110.567	H2	C8	C10	111.773
S3	C4	S5	123.081	S3	C4	S6	123.083
C4	S5	C8	96.060	C4	S6	C10	96.055
S5	C4	S6	113.835	S5	C8	H7	107.825
S5	C8	C10	107.898	S6	C10	C8	107.901
S6	C10	H9	107.826	H7	C8	C10	111.877
C8	C10	H9	111.874

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	H	0.288	0.115	0.160
2	H	0.288	0.115	0.160
3	S	0.180	-0.294	-0.250
4	C	-0.980	0.320	0.219
5	S	0.518	-0.179	-0.135
6	S	0.518	-0.179	-0.135
7	H	0.287	0.081	0.144
8	C	-0.693	-0.031	-0.153
9	H	0.287	0.081	0.144
10	C	-0.693	-0.031	-0.153

	x	y	z	Total
	5.764	0.000	0.000	5.764
CHELPG	5.774	0.000	-0.000	5.774
AIM
ESP	5.838	0.000	0.000	5.838

	x	y	z
x	17.548	0.000	-0.001
y	0.000	10.148	0.310
z	-0.001	0.310	5.623

<r²>	288.301
(<r²>)^1/2	16.979

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

using model chemistry: HF/3-21G

States and conformations

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