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	hartrees
Energy at 0K	-29.875560
Energy at 298.15K	-29.882788
Nuclear repulsion energy	65.870210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	2984	75.79
2	A'	3261	2946	16.42
3	A'	3241	2928	29.96
4	A'	3211	2901	51.64
5	A'	1653	1493	1.10
6	A'	1613	1457	1.85
7	A'	1395	1261	6.94
8	A'	1309	1183	0.60
9	A'	1075	972	2.64
10	A'	1003	906	0.07
11	A'	912	824	5.66
12	A'	772	697	4.50
13	A'	592	535	3.29
14	A'	128	116	1.86
15	A"	3297	2979	8.86
16	A"	3236	2924	112.32
17	A"	1625	1468	0.75
18	A"	1434	1296	1.78
19	A"	1367	1235	15.42
20	A"	1319	1192	9.35
21	A"	1124	1016	0.03
22	A"	1047	946	0.45
23	A"	888	802	0.07
24	A"	759	685	4.28

Atom	x (Å)	y (Å)	z (Å)
S1	-0.085	1.376	0.000
C2	-0.085	-0.064	1.154
C3	-0.085	-0.064	-1.154
C4	0.257	-1.040	0.000
H5	-1.069	-0.204	1.584
H6	0.643	0.039	1.949
H7	-1.069	-0.204	-1.584
H8	0.643	0.039	-1.949
H9	-0.308	-1.968	0.000
H10	1.315	-1.283	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8453	1.8453	2.4401	2.4441	2.4729	2.4441	2.4729	3.3513	3.0048
C2	1.8453		2.3076	1.5494	1.0835	1.0826	2.9128	3.1885	2.2372	2.1853
C3	1.8453	2.3076		1.5494	2.9128	3.1885	1.0835	1.0826	2.2372	2.1853
C4	2.4401	1.5494	1.5494		2.2290	2.2606	2.2290	2.2606	1.0864	1.0849
H5	2.4441	1.0835	2.9128	2.2290		1.7674	3.1678	3.9333	2.4903	3.0591
H6	2.4729	1.0826	3.1885	2.2606	1.7674		3.9333	3.8977	2.9544	2.4488
H7	2.4441	2.9128	1.0835	2.2290	3.1678	3.9333		1.7674	2.4903	3.0591
H8	2.4729	3.1885	1.0826	2.2606	3.9333	3.8977	1.7674		2.9544	2.4488
H9	3.3513	2.2372	2.2372	1.0864	2.4903	2.9544	2.4903	2.9544		1.7610
H10	3.0048	2.1853	2.1853	1.0849	3.0591	2.4488	3.0591	2.4488	1.7610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.484	S1	C2	H5	110.403
S1	C2	H6	112.636	S1	C3	C4	91.484
S1	C3	H7	110.403	S1	C3	H8	112.636
C2	S1	C3	77.402	C2	C4	C3	96.267
C2	C4	H9	115.030	C2	C4	H10	110.873
C3	C4	H9	115.030	C3	C4	H10	110.873
C4	C2	H5	114.533	C4	C2	H6	117.284
C4	C3	H7	114.533	C4	C3	H8	117.284
H5	C2	H6	109.361	H7	C3	H8	109.361
H9	C4	H10	108.393

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/CEP-121G*

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	-0.088
2	C	-0.343
3	C	-0.343
4	C	-0.309
5	H	0.180
6	H	0.190
7	H	0.180
8	H	0.190
9	H	0.176
10	H	0.167

	x	y	z	Total
	0.055	-2.277	0.000	2.278
CHELPG
AIM
ESP

	x	y	z
x	5.853	-0.020	0.000
y	-0.020	7.938	0.000
z	0.000	0.000	7.479

<r²>	70.112
(<r²>)^1/2	8.373

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)