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	hartrees
Energy at 0K	-49.689581
Energy at 298.15K	-49.694552
Nuclear repulsion energy	106.215675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3056	16.74
2	A	3118	3038	1.47
3	A	3053	2975	29.44
4	A	3045	2967	14.38
5	A	1486	1448	0.86
6	A	1475	1438	11.04
7	A	1323	1289	19.62
8	A	1293	1260	4.61
9	A	1174	1144	1.07
10	A	1126	1097	0.99
11	A	1044	1018	254.61
12	A	1009	983	9.37
13	A	974	949	13.60
14	A	865	843	4.03
15	A	767	747	79.33
16	A	642	626	0.13
17	A	621	605	7.14
18	A	462	450	2.51
19	A	449	437	8.68
20	A	431	420	1.34
21	A	366	357	0.46
22	A	246	240	0.46
23	A	211	206	1.76
24	A	97	94	1.88

Atom	x (Å)	y (Å)	z (Å)
H1	2.409	1.328	0.184
H2	2.409	-1.328	-0.184
S3	-2.751	0.000	-0.000
C4	-1.059	-0.000	0.000
S5	-0.045	-1.530	-0.169
S6	-0.045	1.530	0.169
H7	1.725	-0.735	1.365
C8	1.626	-0.717	0.277
H9	1.726	0.735	-1.365
C10	1.626	0.717	-0.277

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6809	5.3305	3.7177	3.7827	2.4615	2.4734	2.1913	1.7937	1.0945
H2	2.6809		5.3305	3.7177	2.4615	3.7827	1.7937	1.0945	2.4734	2.1913
S3	5.3305	5.3305		1.6916	3.1131	3.1132	4.7371	4.4435	4.7372	4.4435
C4	3.7177	3.7177	1.6916		1.8434	1.8434	3.1870	2.7927	3.1874	2.7928
S5	3.7827	2.4615	3.1131	1.8434		3.0783	2.4737	1.9106	3.1135	2.8017
S6	2.4615	3.7827	3.1132	1.8434	3.0783		3.1136	2.8018	2.4737	1.9106
H7	2.4734	1.7937	4.7371	3.1870	2.4737	3.1136		1.0932	3.1011	2.1940
C8	2.1913	1.0945	4.4435	2.7927	1.9106	2.8018	1.0932		2.1941	1.5367
H9	1.7937	2.4734	4.7372	3.1874	3.1135	2.4737	3.1011	2.1941		1.0932
C10	1.0945	2.1913	4.4435	2.7928	2.8017	1.9106	2.1940	1.5367	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	106.828	H1	C10	C8	111.670
H1	C10	H9	110.152	H2	C8	S5	106.829
H2	C8	H7	110.150	H2	C8	C10	111.669
S3	C4	S5	123.387	S3	C4	S6	123.389
C4	S5	C8	96.118	C4	S6	C10	96.122
S5	C4	S6	113.224	S5	C8	H7	107.750
S5	C8	C10	108.239	S6	C10	C8	108.240
S6	C10	H9	107.747	H7	C8	C10	111.971
C8	C10	H9	111.971

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

using model chemistry: B3LYP/CEP-121G

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	0.206
2	H	0.206
3	S	-0.004
4	C	-0.624
5	S	0.429
6	S	0.429
7	H	0.216
8	C	-0.538
9	H	0.216
10	C	-0.538

	x	y	z
x	19.803	-0.001	0.004
y	-0.001	12.865	0.586
z	0.004	0.586	7.231

<r²>	165.640
(<r²>)^1/2	12.870

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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