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	hartrees
Energy at 0K	-515.819893
Energy at 298.15K	-515.826859
Nuclear repulsion energy	163.578366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3036	24.69
2	A'	3026	3007	8.35
3	A'	2989	2970	26.60
4	A'	2977	2957	39.50
5	A'	1451	1441	0.57
6	A'	1430	1421	4.44
7	A'	1203	1195	1.09
8	A'	1163	1156	0.93
9	A'	954	948	1.99
10	A'	925	919	0.87
11	A'	832	826	2.39
12	A'	683	678	2.23
13	A'	511	508	3.26
14	A'	154	153	1.32
15	A"	3051	3031	10.83
16	A"	2989	2970	57.67
17	A"	1426	1416	0.15
18	A"	1264	1256	2.74
19	A"	1215	1207	7.02
20	A"	1144	1137	6.08
21	A"	997	990	0.11
22	A"	970	963	0.08
23	A"	798	793	0.01
24	A"	664	659	1.95

Atom	x (Å)	y (Å)	z (Å)
S1	0.382	1.031	0.000
C2	-0.231	-0.294	1.148
C3	-0.231	-0.294	-1.148
C4	-0.231	-1.323	0.000
H5	-1.235	-0.050	1.519
H6	0.436	-0.496	1.993
H7	-1.235	-0.050	-1.519
H8	0.436	-0.496	-1.993
H9	-1.070	-2.034	0.000
H10	0.707	-1.894	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8569	1.8569	2.4326	2.4675	2.5117	2.4675	2.5117	3.3915	2.9426
C2	1.8569		2.2953	1.5415	1.0980	1.0956	2.8596	3.2173	2.2470	2.1806
C3	1.8569	2.2953		1.5415	2.8596	3.2173	1.0980	1.0956	2.2470	2.1806
C4	2.4326	1.5415	1.5415		2.2217	2.2588	2.2217	2.2588	1.0998	1.0978
H5	2.4675	1.0980	2.8596	2.2217		1.7932	3.0375	3.9148	2.5042	3.0785
H6	2.5117	1.0956	3.2173	2.2588	1.7932		3.9148	3.9868	2.9337	2.4495
H7	2.4675	2.8596	1.0980	2.2217	3.0375	3.9148		1.7932	2.5042	3.0785
H8	2.5117	3.2173	1.0956	2.2588	3.9148	3.9868	1.7932		2.9337	2.4495
H9	3.3915	2.2470	2.2470	1.0998	2.5042	2.9337	2.5042	2.9337		1.7827
H10	2.9426	2.1806	2.1806	1.0978	3.0785	2.4495	3.0785	2.4495	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	90.933	S1	C2	H5	110.602
S1	C2	H6	114.079	S1	C3	C4	90.933
S1	C3	H7	110.602	S1	C3	H8	114.079
C2	S1	C3	76.347	C2	C4	C3	96.232
C2	C4	H9	115.569	C2	C4	H10	110.293
C3	C4	H9	115.569	C3	C4	H10	110.293
C4	C2	H5	113.580	C4	C2	H6	116.849
C4	C3	H7	113.580	C4	C3	H8	116.849
H5	C2	H6	109.661	H7	C3	H8	109.661
H9	C4	H10	108.427

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	S	-0.115
2	C	-0.376
3	C	-0.376
4	C	-0.209
5	H	0.149
6	H	0.202
7	H	0.149
8	H	0.202
9	H	0.206
10	H	0.167

	x	y	z	Total
	-0.756	-1.774	0.000	1.928
CHELPG
AIM
ESP

	x	y	z
x	7.822	0.717	0.000
y	0.717	9.446	0.000
z	0.000	0.000	8.894

<r²>	94.045
(<r²>)^1/2	9.698

All results from a given calculation for C3H6S (Thietane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)