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	hartrees
Energy at 0K	-512.087057
Energy at 298.15K	-512.094190
Nuclear repulsion energy	163.496077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3006	27.60
2	A'	3299	2977	2.53
3	A'	3268	2950	17.81
4	A'	3252	2935	16.44
5	A'	1662	1500	0.55
6	A'	1634	1474	5.37
7	A'	1394	1258	0.27
8	A'	1325	1196	0.61
9	A'	1071	966	2.33
10	A'	954	861	0.10
11	A'	891	804	7.40
12	A'	774	699	5.80
13	A'	598	540	3.52
14	A'	89	80	1.64
15	A"	3321	2997	1.49
16	A"	3264	2946	60.87
17	A"	1640	1481	0.84
18	A"	1437	1297	12.25
19	A"	1390	1254	8.30
20	A"	1337	1207	2.65
21	A"	1166	1052	0.04
22	A"	998	901	1.23
23	A"	883	797	0.00
24	A"	726	655	3.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.213	1.076	0.000
C2	-0.129	-0.320	1.163
C3	-0.129	-0.320	-1.163
C4	-0.129	-1.363	0.000
H5	-1.087	-0.185	1.641
H6	0.645	-0.428	1.905
H7	-1.087	-0.185	-1.641
H8	0.645	-0.428	-1.905
H9	-0.983	-2.024	0.000
H10	0.780	-1.945	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8485	1.8485	2.4623	2.4438	2.4653	2.4438	2.4653	3.3227	3.0736
C2	1.8485		2.3265	1.5625	1.0785	1.0778	2.9662	3.1664	2.2334	2.1961
C3	1.8485	2.3265		1.5625	2.9662	3.1664	1.0785	1.0778	2.2334	2.1961
C4	2.4623	1.5625	1.5625		2.2353	2.2588	2.2353	2.2588	1.0800	1.0800
H5	2.4438	1.0785	2.9662	2.2353		1.7687	3.2819	3.9538	2.4671	3.0458
H6	2.4653	1.0778	3.1664	2.2588	1.7687		3.9538	3.8102	2.9710	2.4390
H7	2.4438	2.9662	1.0785	2.2353	3.2819	3.9538		1.7687	2.4671	3.0458
H8	2.4653	3.1664	1.0778	2.2588	3.9538	3.8102	1.7687		2.9710	2.4390
H9	3.3227	2.2334	2.2334	1.0800	2.4671	2.9710	2.4671	2.9710		1.7649
H10	3.0736	2.1961	2.1961	1.0800	3.0458	2.4390	3.0458	2.4390	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.032	S1	C2	H5	110.432
S1	C2	H6	112.100	S1	C3	C4	92.032
S1	C3	H7	110.432	S1	C3	H8	112.100
C2	S1	C3	77.996	C2	C4	C3	96.225
C2	C4	H9	114.141	C2	C4	H10	111.103
C3	C4	H9	114.141	C3	C4	H10	111.103
C4	C2	H5	114.393	C4	C2	H6	116.428
C4	C3	H7	114.393	C4	C3	H8	116.428
H5	C2	H6	110.212	H7	C3	H8	110.212
H9	C4	H10	109.593

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/3-21G*

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	CHELPG
1	S	0.169	-0.341
2	C	-0.583	0.276
3	C	-0.583	0.276
4	C	-0.429	-0.489
5	H	0.239	-0.005
6	H	0.238	0.005
7	H	0.239	-0.005
8	H	0.238	0.005
9	H	0.231	0.143
10	H	0.240	0.135

	x	y	z	Total
	-0.474	-2.087	0.000	2.140
CHELPG	-0.479	-2.076	0.000	2.131
AIM
ESP

	x	y	z
x	5.049	0.438	0.000
y	0.438	6.844	0.000
z	0.000	0.000	6.744

<r²>	94.544
(<r²>)^1/2	9.723

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)