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	hartrees
Energy at 0K	-516.128413
Energy at 298.15K	-516.135474
Nuclear repulsion energy	164.443350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3023	34.03
2	A'	3127	2991	8.65
3	A'	3093	2959	19.58
4	A'	3076	2943	35.97
5	A'	1514	1449	0.72
6	A'	1484	1420	4.36
7	A'	1270	1215	1.95
8	A'	1210	1157	1.25
9	A'	999	956	7.28
10	A'	965	923	0.95
11	A'	858	821	3.95
12	A'	718	687	3.80
13	A'	538	515	3.60
14	A'	132	127	1.65
15	A"	3155	3018	6.77
16	A"	3092	2958	63.68
17	A"	1487	1423	0.21
18	A"	1319	1262	4.31
19	A"	1267	1212	11.74
20	A"	1212	1160	8.38
21	A"	1049	1004	0.15
22	A"	1009	965	0.31
23	A"	834	798	0.01
24	A"	702	672	2.30

Atom	x (Å)	y (Å)	z (Å)
S1	0.336	1.039	0.000
C2	-0.204	-0.303	1.144
C3	-0.204	-0.303	-1.144
C4	-0.204	-1.328	0.000
H5	-1.192	-0.078	1.546
H6	0.496	-0.464	1.962
H7	-1.192	-0.078	-1.546
H8	0.496	-0.464	-1.962
H9	-1.041	-2.029	0.000
H10	0.724	-1.900	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8446	1.8446	2.4274	2.4438	2.4759	2.4438	2.4759	3.3632	2.9646
C2	1.8446		2.2879	1.5355	1.0902	1.0885	2.8742	3.1876	2.2333	2.1727
C3	1.8446	2.2879		1.5355	2.8742	3.1876	1.0902	1.0885	2.2333	2.1727
C4	2.4274	1.5355	1.5355		2.2198	2.2550	2.2198	2.2550	1.0922	1.0909
H5	2.4438	1.0902	2.8742	2.2198		1.7813	3.0912	3.9115	2.4940	3.0633
H6	2.4759	1.0885	3.1876	2.2550	1.7813		3.9115	3.9231	2.9434	2.4422
H7	2.4438	2.8742	1.0902	2.2198	3.0912	3.9115		1.7813	2.4940	3.0633
H8	2.4759	3.1876	1.0885	2.2550	3.9115	3.9231	1.7813		2.9434	2.4422
H9	3.3632	2.2333	2.2333	1.0922	2.4940	2.9434	2.4940	2.9434		1.7702
H10	2.9646	2.1727	2.1727	1.0909	3.0633	2.4422	3.0633	2.4422	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.336	S1	C2	H5	110.086
S1	C2	H6	112.593	S1	C3	C4	91.336
S1	C3	H7	110.086	S1	C3	H8	112.593
C2	S1	C3	76.656	C2	C4	C3	96.325
C2	C4	H9	115.371	C2	C4	H10	110.497
C3	C4	H9	115.371	C3	C4	H10	110.497
C4	C2	H5	114.367	C4	C2	H6	117.486
C4	C3	H7	114.367	C4	C3	H8	117.486
H5	C2	H6	109.696	H7	C3	H8	109.696
H9	C4	H10	108.365

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: mPW1PW91/6-311G**

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	0.041
2	C	-0.364
3	C	-0.364
4	C	-0.271
5	H	0.166
6	H	0.166
7	H	0.166
8	H	0.166
9	H	0.142
10	H	0.151

	x	y	z	Total
	-0.715	-1.942	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	5.857	0.876	0.000
y	0.876	7.863	0.000
z	0.000	0.000	7.451

<r²>	93.170
(<r²>)^1/2	9.652

All results from a given calculation for C3H6S (Thietane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₆S (Thietane)