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	hartrees
Energy at 0K	-1311.179038
Energy at 298.15K	-1311.184197
Nuclear repulsion energy	422.201686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3034	5.74
2	A	3131	3020	0.83
3	A	3073	2965	17.99
4	A	3071	2963	8.06
5	A	1450	1399	0.99
6	A	1435	1384	8.52
7	A	1298	1252	15.24
8	A	1255	1211	1.76
9	A	1167	1126	19.90
10	A	1118	1078	278.14
11	A	1112	1072	0.35
12	A	1005	969	2.95
13	A	950	916	6.60
14	A	880	849	39.27
15	A	831	801	41.14
16	A	688	664	0.63
17	A	682	658	3.47
18	A	502	484	8.33
19	A	474	457	1.90
20	A	451	435	1.24
21	A	385	371	1.48
22	A	244	236	0.05
23	A	222	214	1.37
24	A	108	104	1.27

Atom	x (Å)	y (Å)	z (Å)
H1	-2.685	1.323	-0.138
H2	-2.685	-1.323	0.138
S3	2.323	-0.000	0.000
C4	0.681	0.000	-0.000
S5	-0.284	-1.471	0.085
S6	-0.284	1.471	-0.085
H7	-2.019	-0.667	-1.390
C8	-1.896	-0.698	-0.300
H9	-2.019	0.667	1.391
C10	-1.896	0.698	0.300

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6608	5.1821	3.6195	3.6912	2.4063	2.4443	2.1756	1.7916	1.0981
H2	2.6608		5.1821	3.6196	2.4063	3.6913	1.7915	1.0981	2.4443	2.1757
S3	5.1821	5.1821		1.6422	2.9950	2.9950	4.6080	4.2871	4.6080	4.2871
C4	3.6195	3.6196	1.6422		1.7617	1.7617	3.1094	2.6867	3.1095	2.6867
S5	3.6912	2.4063	2.9950	1.7617		2.9477	2.4155	1.8292	3.0475	2.7111
S6	2.4063	3.6913	2.9950	1.7617	2.9477		3.0476	2.7111	2.4155	1.8292
H7	2.4443	1.7915	4.6080	3.1094	2.4155	3.0476		1.0975	3.0844	2.1763
C8	2.1756	1.0981	4.2871	2.6867	1.8292	2.7111	1.0975		2.1763	1.5191
H9	1.7916	2.4443	4.6080	3.1095	3.0475	2.4155	3.0844	2.1763		1.0976
C10	1.0981	2.1757	4.2871	2.6867	2.7111	1.8292	2.1763	1.5191	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	107.958	H1	C10	C8	111.443
H1	C10	H9	109.366	H2	C8	S5	107.958
H2	C8	H7	109.364	H2	C8	C10	111.444
S3	C4	S5	123.213	S3	C4	S6	123.215
C4	S5	C8	96.851	C4	S6	C10	96.852
S5	C4	S6	113.572	S5	C8	H7	108.654
S5	C8	C10	107.771	S6	C10	C8	107.773
S6	C10	H9	108.650	H7	C8	C10	111.534
C8	C10	H9	111.533

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

using model chemistry: B3PW91/aug-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	-0.100
2	H	-0.100
3	S	-0.049
4	C	-0.352
5	S	0.341
6	S	0.341
7	H	-0.176
8	C	0.136
9	H	-0.176
10	C	0.136

	x	y	z
x	20.083	0.000	0.000
y	0.000	14.547	-0.151
z	0.000	-0.151	9.813

<r²>	277.619
(<r²>)^1/2	16.662

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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