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	hartrees
Energy at 0K	-516.014373
Energy at 298.15K	-516.021416
Nuclear repulsion energy	164.010556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3029	30.03
2	A'	3131	3001	6.57
3	A'	3092	2963	16.86
4	A'	3076	2948	34.55
5	A'	1519	1456	1.23
6	A'	1489	1427	3.02
7	A'	1265	1213	1.83
8	A'	1208	1158	1.10
9	A'	996	954	3.13
10	A'	959	920	0.31
11	A'	857	821	3.71
12	A'	715	686	3.38
13	A'	533	510	3.56
14	A'	141	136	1.87
15	A"	3156	3025	5.93
16	A"	3090	2961	60.83
17	A"	1492	1430	0.03
18	A"	1318	1263	2.42
19	A"	1261	1209	8.49
20	A"	1207	1157	7.62
21	A"	1046	1002	0.13
22	A"	1003	961	0.28
23	A"	832	797	0.07
24	A"	698	669	2.46

Atom	x (Å)	y (Å)	z (Å)
S1	0.346	1.039	0.000
C2	-0.210	-0.303	1.146
C3	-0.210	-0.303	-1.146
C4	-0.210	-1.330	0.000
H5	-1.202	-0.070	1.544
H6	0.484	-0.466	1.973
H7	-1.202	-0.070	-1.544
H8	0.484	-0.466	-1.973
H9	-1.047	-2.036	0.000
H10	0.721	-1.903	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8499	1.8499	2.4329	2.4511	2.4849	2.4511	2.4849	3.3755	2.9650
C2	1.8499		2.2923	1.5391	1.0934	1.0918	2.8763	3.1997	2.2402	2.1775
C3	1.8499	2.2923		1.5391	2.8763	3.1997	1.0934	1.0918	2.2402	2.1775
C4	2.4329	1.5391	1.5391		2.2259	2.2631	2.2259	2.2631	1.0952	1.0935
H5	2.4511	1.0934	2.8763	2.2259		1.7838	3.0876	3.9200	2.5046	3.0726
H6	2.4849	1.0918	3.1997	2.2631	1.7838		3.9200	3.9463	2.9501	2.4525
H7	2.4511	2.8763	1.0934	2.2259	3.0876	3.9200		1.7838	2.5046	3.0726
H8	2.4849	3.1997	1.0918	2.2631	3.9200	3.9463	1.7838		2.9501	2.4525
H9	3.3755	2.2402	2.2402	1.0952	2.5046	2.9501	2.5046	2.9501		1.7737
H10	2.9650	2.1775	2.1775	1.0935	3.0726	2.4525	3.0726	2.4525	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.287	S1	C2	H5	110.100
S1	C2	H6	112.729	S1	C3	C4	91.287
S1	C3	H7	110.100	S1	C3	H8	112.729
C2	S1	C3	76.570	C2	C4	C3	96.265
C2	C4	H9	115.481	C2	C4	H10	110.464
C3	C4	H9	115.481	C3	C4	H10	110.464
C4	C2	H5	114.397	C4	C2	H6	117.671
C4	C3	H7	114.397	C4	C3	H8	117.671
H5	C2	H6	109.434	H7	C3	H8	109.434
H9	C4	H10	108.273

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3PW91/6-31G**

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	0.076
2	C	-0.386
3	C	-0.386
4	C	-0.242
5	H	0.162
6	H	0.161
7	H	0.162
8	H	0.161
9	H	0.139
10	H	0.152

	x	y	z	Total
	-0.751	-1.933	0.000	2.074
CHELPG
AIM
ESP

<r²>	93.209
(<r²>)^1/2	9.654

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₆S (Thietane)