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	hartrees
Energy at 0K	-516.006637
Energy at 298.15K	-516.013513
Nuclear repulsion energy	161.563737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3043	40.13
2	A'	3032	3008	8.78
3	A'	3004	2981	14.77
4	A'	2983	2960	44.99
5	A'	1484	1472	1.65
6	A'	1461	1450	1.26
7	A'	1218	1209	5.12
8	A'	1172	1163	0.59
9	A'	956	948	3.28
10	A'	912	905	0.25
11	A'	817	811	2.55
12	A'	674	669	3.37
13	A'	505	501	4.67
14	A'	131	130	1.70
15	A"	3063	3039	7.36
16	A"	3003	2979	68.22
17	A"	1460	1449	1.03
18	A"	1280	1270	1.15
19	A"	1225	1216	7.28
20	A"	1161	1152	9.47
21	A"	1005	997	0.06
22	A"	957	950	0.12
23	A"	805	799	0.06
24	A"	629	624	3.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.343	1.065	0.000
C2	-0.208	-0.318	1.163
C3	-0.208	-0.318	-1.163
C4	-0.208	-1.350	0.000
H5	-1.203	-0.091	1.572
H6	0.501	-0.480	1.986
H7	-1.203	-0.091	-1.572
H8	0.501	-0.480	-1.986
H9	-1.055	-2.055	0.000
H10	0.724	-1.934	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8892	1.8892	2.4767	2.4896	2.5213	2.4896	2.5213	3.4191	3.0230
C2	1.8892		2.3260	1.5545	1.0998	1.0983	2.9194	3.2321	2.2557	2.1983
C3	1.8892	2.3260		1.5545	2.9194	3.2321	1.0998	1.0983	2.2557	2.1983
C4	2.4767	1.5545	1.5545		2.2463	2.2813	2.2463	2.2813	1.1026	1.1004
H5	2.4896	1.0998	2.9194	2.2463		1.7961	3.1441	3.9644	2.5202	3.0957
H6	2.5213	1.0983	3.2321	2.2813	1.7961		3.9644	3.9727	2.9747	2.4718
H7	2.4896	2.9194	1.0998	2.2463	3.1441	3.9644		1.7961	2.5202	3.0957
H8	2.5213	3.2321	1.0983	2.2813	3.9644	3.9727	1.7961		2.9747	2.4718
H9	3.4191	2.2557	2.2557	1.1026	2.5202	2.9747	2.5202	2.9747		1.7838
H10	3.0230	2.1983	2.1983	1.1004	3.0957	2.4718	3.0957	2.4718	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.448	S1	C2	H5	109.979
S1	C2	H6	112.406	S1	C3	C4	91.448
S1	C3	H7	109.979	S1	C3	H8	112.406
C2	S1	C3	75.994	C2	C4	C3	96.856
C2	C4	H9	115.131	C2	C4	H10	110.625
C3	C4	H9	115.131	C3	C4	H10	110.625
C4	C2	H5	114.533	C4	C2	H6	117.595
C4	C3	H7	114.533	C4	C3	H8	117.595
H5	C2	H6	109.601	H7	C3	H8	109.601
H9	C4	H10	108.145

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: BLYP/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	0.033
2	C	-0.284
3	C	-0.284
4	C	-0.148
5	H	0.122
6	H	0.120
7	H	0.122
8	H	0.120
9	H	0.094
10	H	0.107

	x	y	z	Total
	-0.715	-1.914	0.000	2.043
CHELPG
AIM
ESP

<r²>	95.694
(<r²>)^1/2	9.782

All results from a given calculation for C3H6S (Thietane)

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

States and conformations

All results from a given calculation for C₃H₆S (Thietane)