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	hartrees
Energy at 0K	-29.867310
Energy at 298.15K	-29.874510
Nuclear repulsion energy	65.735145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	2999	111.71
2	A'	3301	2964	9.90
3	A'	3275	2941	39.34
4	A'	3246	2915	51.41
5	A'	1652	1484	0.98
6	A'	1608	1444	1.33
7	A'	1397	1254	8.24
8	A'	1303	1170	0.88
9	A'	1063	955	3.69
10	A'	1009	906	0.22
11	A'	909	817	8.38
12	A'	770	691	4.26
13	A'	593	532	3.21
14	A'	122	109	1.72
15	A"	3332	2993	5.41
16	A"	3271	2937	131.30
17	A"	1623	1457	0.73
18	A"	1434	1288	1.28
19	A"	1365	1226	15.27
20	A"	1321	1186	9.85
21	A"	1123	1008	0.03
22	A"	1056	948	0.59
23	A"	879	789	0.00
24	A"	764	686	4.23

Atom	x (Å)	y (Å)	z (Å)
S1	-0.083	1.376	0.000
C2	-0.083	-0.062	1.156
C3	-0.083	-0.062	-1.156
C4	0.252	-1.045	0.000
H5	-1.069	-0.198	1.593
H6	0.653	0.040	1.949
H7	-1.069	-0.198	-1.593
H8	0.653	0.040	-1.949
H9	-0.324	-1.970	0.000
H10	1.311	-1.295	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8455	1.8455	2.4439	2.4476	2.4752	2.4476	2.4752	3.3551	3.0131
C2	1.8455		2.3123	1.5536	1.0873	1.0865	2.9240	3.1926	2.2439	2.1909
C3	1.8455	2.3123		1.5536	2.9240	3.1926	1.0873	1.0865	2.2439	2.1909
C4	2.4439	1.5536	1.5536		2.2357	2.2659	2.2357	2.2659	1.0897	1.0888
H5	2.4476	1.0873	2.9240	2.2357		1.7748	3.1862	3.9457	2.4965	3.0670
H6	2.4752	1.0865	3.1926	2.2659	1.7748		3.9457	3.8975	2.9649	2.4518
H7	2.4476	2.9240	1.0873	2.2357	3.1862	3.9457		1.7748	2.4965	3.0670
H8	2.4752	3.1926	1.0865	2.2659	3.9457	3.8975	1.7748		2.9649	2.4518
H9	3.3551	2.2439	2.2439	1.0897	2.4965	2.9649	2.4965	2.9649		1.7689
H10	3.0131	2.1909	2.1909	1.0888	3.0670	2.4518	3.0670	2.4518	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.529	S1	C2	H5	110.454
S1	C2	H6	112.583	S1	C3	C4	91.529
S1	C3	H7	110.454	S1	C3	H8	112.583
C2	S1	C3	77.579	C2	C4	C3	96.175
C2	C4	H9	115.049	C2	C4	H10	110.787
C3	C4	H9	115.049	C3	C4	H10	110.787
C4	C2	H5	114.527	C4	C2	H6	117.140
C4	C3	H7	114.527	C4	C3	H8	117.140
H5	C2	H6	109.462	H7	C3	H8	109.462
H9	C4	H10	108.575

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/CEP-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	-0.147
2	C	-0.256
3	C	-0.256
4	C	-0.162
5	H	0.136
6	H	0.153
7	H	0.136
8	H	0.153
9	H	0.140
10	H	0.104

	x	y	z	Total
	0.083	-2.321	0.000	2.322
CHELPG
AIM
ESP

	x	y	z
x	4.677	-0.068	0.000
y	-0.068	7.710	0.000
z	0.000	0.000	7.214

<r²>	70.253
(<r²>)^1/2	8.382

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)