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	hartrees
Energy at 0K	-515.748715
Energy at 298.15K	-515.755672
Nuclear repulsion energy	163.063241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3040	30.71
2	A'	3055	3013	6.00
3	A'	3012	2971	19.56
4	A'	3000	2959	37.04
5	A'	1471	1451	1.58
6	A'	1445	1426	2.96
7	A'	1222	1206	2.73
8	A'	1171	1155	1.17
9	A'	964	951	3.33
10	A'	933	920	0.78
11	A'	835	824	3.11
12	A'	689	679	3.06
13	A'	513	506	3.56
14	A'	150	148	1.76
15	A"	3078	3036	7.99
16	A"	3011	2970	59.28
17	A"	1445	1425	0.20
18	A"	1277	1259	1.78
19	A"	1222	1206	9.22
20	A"	1161	1145	9.27
21	A"	1009	996	0.12
22	A"	980	967	0.11
23	A"	808	797	0.13
24	A"	667	658	2.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.378	1.038	0.000
C2	-0.228	-0.297	1.150
C3	-0.228	-0.297	-1.150
C4	-0.228	-1.329	0.000
H5	-1.235	-0.060	1.528
H6	0.443	-0.499	1.997
H7	-1.235	-0.060	-1.528
H8	0.443	-0.499	-1.997
H9	-1.068	-2.044	0.000
H10	0.713	-1.901	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8628	1.8628	2.4430	2.4779	2.5209	2.4779	2.5209	3.4039	2.9578
C2	1.8628		2.2992	1.5448	1.1018	1.0997	2.8703	3.2236	2.2536	2.1862
C3	1.8628	2.2992		1.5448	2.8703	3.2236	1.1018	1.0997	2.2536	2.1862
C4	2.4430	1.5448	1.5448		2.2268	2.2641	2.2268	2.2641	1.1033	1.1013
H5	2.4779	1.1018	2.8703	2.2268		1.7975	3.0554	3.9285	2.5094	3.0853
H6	2.5209	1.0997	3.2236	2.2641	1.7975		3.9285	3.9937	2.9424	2.4545
H7	2.4779	2.8703	1.1018	2.2268	3.0554	3.9285		1.7975	2.5094	3.0853
H8	2.5209	3.2236	1.0997	2.2641	3.9285	3.9937	1.7975		2.9424	2.4545
H9	3.4039	2.2536	2.2536	1.1033	2.5094	2.9424	2.5094	2.9424		1.7873
H10	2.9578	2.1862	2.1862	1.1013	3.0853	2.4545	3.0853	2.4545	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.112	S1	C2	H5	110.779
S1	C2	H6	114.135	S1	C3	C4	91.112
S1	C3	H7	110.779	S1	C3	H8	114.135
C2	S1	C3	76.214	C2	C4	C3	96.178
C2	C4	H9	115.641	C2	C4	H10	110.301
C3	C4	H9	115.641	C3	C4	H10	110.301
C4	C2	H5	113.524	C4	C2	H6	116.770
C4	C3	H7	113.524	C4	C3	H8	116.770
H5	C2	H6	109.470	H7	C3	H8	109.470
H9	C4	H10	108.331

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: PBEPBE/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	S	0.074
2	C	-0.362
3	C	-0.362
4	C	-0.221
5	H	0.152
6	H	0.150
7	H	0.152
8	H	0.150
9	H	0.126
10	H	0.141

	x	y	z	Total
	-0.789	-1.867	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	5.984	0.745	0.000
y	0.745	7.428	0.000
z	0.000	0.000	7.198

<r²>	94.106
(<r²>)^1/2	9.701

All results from a given calculation for C3H6S (Thietane)

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

States and conformations

All results from a given calculation for C₃H₆S (Thietane)