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	hartrees
Energy at 0K	-516.081054
Energy at 298.15K	-516.087944
Nuclear repulsion energy	162.113015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3038	37.28
2	A'	3012	3003	10.23
3	A'	2990	2981	18.34
4	A'	2970	2961	47.11
5	A'	1471	1467	0.74
6	A'	1454	1449	2.31
7	A'	1205	1201	1.98
8	A'	1168	1164	0.58
9	A'	948	945	2.26
10	A'	906	903	0.22
11	A'	816	814	1.91
12	A'	673	671	2.58
13	A'	505	503	3.95
14	A'	131	131	1.31
15	A"	3042	3033	9.84
16	A"	2990	2981	68.32
17	A"	1448	1444	0.03
18	A"	1274	1270	2.41
19	A"	1223	1220	5.67
20	A"	1151	1148	6.80
21	A"	999	996	0.07
22	A"	949	946	0.17
23	A"	803	800	0.00
24	A"	626	624	2.38

Atom	x (Å)	y (Å)	z (Å)
S1	0.338	1.062	0.000
C2	-0.205	-0.317	1.161
C3	-0.205	-0.317	-1.161
C4	-0.205	-1.345	0.000
H5	-1.196	-0.094	1.570
H6	0.504	-0.477	1.977
H7	-1.196	-0.094	-1.570
H8	0.504	-0.477	-1.977
H9	-1.050	-2.046	0.000
H10	0.722	-1.928	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8827	1.8827	2.4674	2.4803	2.5109	2.4803	2.5109	3.4032	3.0142
C2	1.8827		2.3224	1.5509	1.0945	1.0928	2.9140	3.2214	2.2472	2.1915
C3	1.8827	2.3224		1.5509	2.9140	3.2214	1.0945	1.0928	2.2472	2.1915
C4	2.4674	1.5509	1.5509		2.2388	2.2727	2.2388	2.2727	1.0974	1.0953
H5	2.4803	1.0945	2.9140	2.2388		1.7890	3.1404	3.9520	2.5094	3.0834
H6	2.5109	1.0928	3.2214	2.2727	1.7890		3.9520	3.9543	2.9637	2.4619
H7	2.4803	2.9140	1.0945	2.2388	3.1404	3.9520		1.7890	2.5094	3.0834
H8	2.5109	3.2214	1.0928	2.2727	3.9520	3.9543	1.7890		2.9637	2.4619
H9	3.4032	2.2472	2.2472	1.0974	2.5094	2.9637	2.5094	2.9637		1.7761
H10	3.0142	2.1915	2.1915	1.0953	3.0834	2.4619	3.0834	2.4619	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.355	S1	C2	H5	109.996
S1	C2	H6	112.369	S1	C3	C4	91.355
S1	C3	H7	109.996	S1	C3	H8	112.369
C2	S1	C3	76.161	C2	C4	C3	96.964
C2	C4	H9	115.032	C2	C4	H10	110.648
C3	C4	H9	115.032	C3	C4	H10	110.648
C4	C2	H5	114.527	C4	C2	H6	117.516
C4	C3	H7	114.527	C4	C3	H8	117.516
H5	C2	H6	109.756	H7	C3	H8	109.756
H9	C4	H10	108.193

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: BLYP/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	-0.143
3	C	-0.143
4	C	-0.150
5	H	0.098
6	H	0.099
7	H	0.098
8	H	0.099
9	H	0.084
10	H	0.088

	x	y	z	Total
	-0.640	-1.794	0.000	1.905
CHELPG
AIM
ESP

<r²>	95.566
(<r²>)^1/2	9.776

All results from a given calculation for C3H6S (Thietane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)