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	hartrees
Energy at 0K	-1311.282172
Energy at 298.15K	-1311.287412
Nuclear repulsion energy	423.854875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3023	3.90
2	A	3165	3011	0.82
3	A	3106	2955	13.34
4	A	3105	2954	7.82
5	A	1495	1423	0.76
6	A	1480	1408	9.00
7	A	1337	1272	18.34
8	A	1300	1237	2.97
9	A	1198	1140	12.49
10	A	1145	1090	0.89
11	A	1135	1080	287.69
12	A	1017	968	2.94
13	A	982	934	7.38
14	A	900	857	27.84
15	A	852	811	59.38
16	A	708	674	0.58
17	A	700	666	3.27
18	A	509	484	7.98
19	A	491	468	1.87
20	A	461	438	0.64
21	A	395	376	1.46
22	A	252	240	0.07
23	A	231	220	1.73
24	A	110	105	1.32

Atom	x (Å)	y (Å)	z (Å)
H1	2.676	1.316	0.122
H2	2.676	-1.316	-0.122
S3	-2.312	0.000	0.000
C4	-0.678	0.000	0.000
S5	0.284	-1.468	-0.086
S6	0.284	1.468	0.086
H7	2.005	-0.657	1.388
C8	1.885	-0.696	0.303
H9	2.006	0.657	-1.388
C10	1.885	0.696	-0.303

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6437	5.1606	3.6058	3.6770	2.3977	2.4387	2.1698	1.7788	1.0921
H2	2.6437		5.1606	3.6058	2.3977	3.6770	1.7788	1.0921	2.4388	2.1698
S3	5.1606	5.1606		1.6336	2.9834	2.9834	4.5823	4.2646	4.5825	4.2646
C4	3.6058	3.6058	1.6336		1.7574	1.7574	3.0920	2.6729	3.0922	2.6729
S5	3.6770	2.3977	2.9834	1.7574		2.9412	2.4071	1.8193	3.0292	2.7003
S6	2.3977	3.6770	2.9834	1.7574	2.9412		3.0292	2.7003	2.4071	1.8194
H7	2.4387	1.7788	4.5823	3.0920	2.4071	3.0292		1.0924	3.0714	2.1690
C8	2.1698	1.0921	4.2646	2.6729	1.8193	2.7003	1.0924		2.1690	1.5178
H9	1.7788	2.4388	4.5825	3.0922	3.0292	2.4071	3.0714	2.1690		1.0924
C10	1.0921	2.1698	4.2646	2.6729	2.7003	1.8194	2.1690	1.5178	1.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.281	H1	C10	C8	111.438
H1	C10	H9	109.042	H2	C8	S5	108.281
H2	C8	H7	109.042	H2	C8	C10	111.439
S3	C4	S5	123.195	S3	C4	S6	123.196
C4	S5	C8	96.697	C4	S6	C10	96.698
S5	C4	S6	113.610	S5	C8	H7	108.952
S5	C8	C10	107.686	S6	C10	C8	107.686
S6	C10	H9	108.952	H7	C8	C10	111.356
C8	C10	H9	111.357

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

using model chemistry: mPW1PW91/6-31G**

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	0.192
2	H	0.192
3	S	-0.088
4	C	-0.406
5	S	0.299
6	S	0.299
7	H	0.199
8	C	-0.443
9	H	0.199
10	C	-0.443

<r²>	275.379
(<r²>)^1/2	16.595

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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