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	hartrees
Energy at 0K	-515.818002
Energy at 298.15K	-515.824967
Nuclear repulsion energy	163.552078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3034	31.08
2	A'	3026	3006	6.68
3	A'	2990	2970	25.29
4	A'	2977	2957	41.45
5	A'	1452	1442	0.73
6	A'	1432	1422	3.91
7	A'	1203	1195	1.11
8	A'	1163	1155	1.05
9	A'	954	948	1.94
10	A'	925	919	0.86
11	A'	832	826	2.40
12	A'	684	679	2.36
13	A'	512	509	3.14
14	A'	152	151	1.37
15	A"	3050	3029	11.14
16	A"	2990	2969	60.90
17	A"	1427	1417	0.02
18	A"	1266	1257	2.75
19	A"	1216	1207	6.72
20	A"	1145	1137	7.22
21	A"	997	990	0.10
22	A"	971	964	0.10
23	A"	800	794	0.02
24	A"	664	659	1.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.379	1.032	0.000
C2	-0.229	-0.295	1.148
C3	-0.229	-0.295	-1.148
C4	-0.229	-1.324	0.000
H5	-1.233	-0.053	1.523
H6	0.440	-0.497	1.992
H7	-1.233	-0.053	-1.523
H8	0.440	-0.497	-1.992
H9	-1.068	-2.036	0.000
H10	0.709	-1.894	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8573	1.8573	2.4330	2.4686	2.5119	2.4686	2.5119	3.3919	2.9448
C2	1.8573		2.2959	1.5413	1.0981	1.0958	2.8631	3.2168	2.2473	2.1805
C3	1.8573	2.2959		1.5413	2.8631	3.2168	1.0981	1.0958	2.2473	2.1805
C4	2.4330	1.5413	1.5413		2.2226	2.2582	2.2226	2.2582	1.1001	1.0978
H5	2.4686	1.0981	2.8631	2.2226		1.7928	3.0453	3.9175	2.5054	3.0785
H6	2.5119	1.0958	3.2168	2.2582	1.7928		3.9175	3.9842	2.9341	2.4482
H7	2.4686	2.8631	1.0981	2.2226	3.0453	3.9175		1.7928	2.5054	3.0785
H8	2.5119	3.2168	1.0958	2.2582	3.9175	3.9842	1.7928		2.9341	2.4482
H9	3.3919	2.2473	2.2473	1.1001	2.5054	2.9341	2.5054	2.9341		1.7819
H10	2.9448	2.1805	2.1805	1.0978	3.0785	2.4482	3.0785	2.4482	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	90.944	S1	C2	H5	110.654
S1	C2	H6	114.058	S1	C3	C4	90.944
S1	C3	H7	110.654	S1	C3	H8	114.058
C2	S1	C3	76.352	C2	C4	C3	96.283
C2	C4	H9	115.592	C2	C4	H10	110.298
C3	C4	H9	115.592	C3	C4	H10	110.298
C4	C2	H5	113.661	C4	C2	H6	116.800
C4	C3	H7	113.661	C4	C3	H8	116.800
H5	C2	H6	109.606	H7	C3	H8	109.606
H9	C4	H10	108.337

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: PBEPBE/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	-0.130
2	C	-0.140
3	C	-0.140
4	C	-0.164
5	H	0.099
6	H	0.099
7	H	0.099
8	H	0.099
9	H	0.085
10	H	0.094

	x	y	z	Total
	-0.718	-1.741	0.000	1.884
CHELPG
AIM
ESP

	x	y	z
x	6.688	0.868	0.000
y	0.868	8.522	0.000
z	0.000	0.000	8.252

<r²>	93.934
(<r²>)^1/2	9.692

All results from a given calculation for C3H6S (Thietane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)