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	hartrees
Energy at 0K	-515.798879
Energy at 298.15K	-515.805824
Nuclear repulsion energy	163.086943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3038	34.12
2	A'	3034	3007	8.44
3	A'	3000	2973	21.24
4	A'	2984	2957	42.15
5	A'	1458	1445	0.84
6	A'	1432	1419	4.33
7	A'	1214	1203	2.54
8	A'	1164	1153	1.41
9	A'	961	952	7.23
10	A'	930	922	1.62
11	A'	827	819	3.10
12	A'	683	677	3.62
13	A'	511	506	4.05
14	A'	140	139	1.64
15	A"	3062	3034	8.74
16	A"	3000	2972	63.11
17	A"	1432	1419	0.10
18	A"	1269	1257	3.66
19	A"	1219	1208	11.06
20	A"	1159	1148	8.87
21	A"	1007	997	0.21
22	A"	976	967	0.20
23	A"	805	798	0.03
24	A"	659	653	2.23

Atom	x (Å)	y (Å)	z (Å)
S1	0.365	1.042	0.000
C2	-0.221	-0.304	1.150
C3	-0.221	-0.304	-1.150
C4	-0.221	-1.334	0.000
H5	-1.221	-0.058	1.536
H6	0.468	-0.475	1.986
H7	-1.221	-0.058	-1.536
H8	0.468	-0.475	-1.986
H9	-1.063	-2.044	0.000
H10	0.717	-1.907	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8650	1.8650	2.4466	2.4661	2.5010	2.4661	2.5010	3.4001	2.9701
C2	1.8650		2.3000	1.5433	1.0993	1.0973	2.8762	3.2157	2.2488	2.1846
C3	1.8650	2.3000		1.5433	2.8762	3.2157	1.0993	1.0973	2.2488	2.1846
C4	2.4466	1.5433	1.5433		2.2328	2.2713	2.2328	2.2713	1.1015	1.0997
H5	2.4661	1.0993	2.8762	2.2328		1.7974	3.0714	3.9283	2.5156	3.0878
H6	2.5010	1.0973	3.2157	2.2713	1.7974		3.9283	3.9724	2.9587	2.4616
H7	2.4661	2.8762	1.0993	2.2328	3.0714	3.9283		1.7974	2.5156	3.0878
H8	2.5010	3.2157	1.0973	2.2713	3.9283	3.9724	1.7974		2.9587	2.4616
H9	3.4001	2.2488	2.2488	1.1015	2.5156	2.9587	2.5156	2.9587		1.7853
H10	2.9701	2.1846	2.1846	1.0997	3.0878	2.4616	3.0878	2.4616	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.253	S1	C2	H5	109.889
S1	C2	H6	112.596	S1	C3	C4	91.253
S1	C3	H7	109.889	S1	C3	H8	112.596
C2	S1	C3	76.140	C2	C4	C3	96.342
C2	C4	H9	115.466	C2	C4	H10	110.366
C3	C4	H9	115.466	C3	C4	H10	110.366
C4	C2	H5	114.275	C4	C2	H6	117.666
C4	C3	H7	114.275	C4	C3	H8	117.666
H5	C2	H6	109.818	H7	C3	H8	109.818
H9	C4	H10	108.399

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: PBEPBE/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	-0.362
3	C	-0.362
4	C	-0.267
5	H	0.165
6	H	0.165
7	H	0.165
8	H	0.165
9	H	0.139
10	H	0.150

	x	y	z	Total
	-0.750	-1.883	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	6.151	0.988	0.000
y	0.988	8.196	0.000
z	0.000	0.000	7.714

<r²>	94.546
(<r²>)^1/2	9.723

All results from a given calculation for C3H6S (Thietane)

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

States and conformations

All results from a given calculation for C₃H₆S (Thietane)