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	hartrees
Energy at 0K	-1311.302765
Energy at 298.15K	-1311.307905
Nuclear repulsion energy	420.660964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3026	6.29
2	A	3125	3014	2.21
3	A	3074	2964	18.88
4	A	3072	2962	9.80
5	A	1488	1435	0.50
6	A	1475	1422	8.49
7	A	1323	1276	20.20
8	A	1290	1244	2.59
9	A	1180	1138	5.27
10	A	1130	1089	0.41
11	A	1092	1053	294.24
12	A	994	959	1.65
13	A	973	939	14.17
14	A	879	848	7.84
15	A	820	791	73.61
16	A	681	656	0.52
17	A	668	644	3.71
18	A	488	471	9.84
19	A	483	466	2.83
20	A	455	438	1.27
21	A	387	374	1.35
22	A	250	241	0.34
23	A	227	219	1.60
24	A	107	103	1.35

Atom	x (Å)	y (Å)	z (Å)
H1	-2.692	-1.322	0.132
H2	-2.692	1.322	-0.132
S3	2.329	-0.000	0.000
C4	0.686	-0.000	-0.000
S5	-0.284	1.480	-0.085
S6	-0.284	-1.480	0.085
H7	-2.028	0.668	1.387
C8	-1.903	0.701	0.301
H9	-2.029	-0.668	-1.387
C10	-1.903	-0.701	-0.301

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6580	5.1935	3.6298	3.7004	2.4127	2.4448	2.1779	1.7819	1.0936
H2	2.6580		5.1935	3.6298	2.4127	3.7004	1.7819	1.0936	2.4448	2.1779
S3	5.1935	5.1935		1.6428	3.0044	3.0044	4.6213	4.3002	4.6215	4.3002
C4	3.6298	3.6298	1.6428		1.7716	1.7716	3.1207	2.6992	3.1208	2.6992
S5	3.7004	2.4127	3.0044	1.7716		2.9642	2.4222	1.8373	3.0577	2.7240
S6	2.4127	3.7004	3.0044	1.7716	2.9642		3.0577	2.7240	2.4222	1.8374
H7	2.4448	1.7819	4.6213	3.1207	2.4222	3.0577		1.0936	3.0791	2.1769
C8	2.1779	1.0936	4.3002	2.6992	1.8373	2.7240	1.0936		2.1769	1.5252
H9	1.7819	2.4448	4.6215	3.1208	3.0577	2.4222	3.0791	2.1769		1.0936
C10	1.0936	2.1779	4.3002	2.6992	2.7240	1.8374	2.1769	1.5252	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.114	H1	C10	C8	111.467
H1	C10	H9	109.116	H2	C8	S5	108.115
H2	C8	H7	109.116	H2	C8	C10	111.469
S3	C4	S5	123.220	S3	C4	S6	123.221
C4	S5	C8	96.801	C4	S6	C10	96.802
S5	C4	S6	113.559	S5	C8	H7	108.803
S5	C8	C10	107.852	S6	C10	C8	107.851
S6	C10	H9	108.803	H7	C8	C10	111.390
C8	C10	H9	111.393

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	H	0.193	0.115
2	H	0.193	0.115
3	S	-0.075	-0.207
4	C	-0.433	0.084
5	S	0.286	-0.078
6	S	0.286	-0.078
7	H	0.206	0.095
8	C	-0.431	-0.071
9	H	0.206	0.095
10	C	-0.431	-0.071

	x	y	z
x	19.456	0.003	0.001
y	0.003	13.589	-0.121
z	0.001	-0.121	8.950

<r²>	279.838
(<r²>)^1/2	16.728

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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