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	hartrees
Energy at 0K	-516.104090
Energy at 298.15K	-516.111095
Nuclear repulsion energy	163.165709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3025	34.66
2	A'	3115	2993	8.29
3	A'	3085	2964	14.58
4	A'	3066	2945	37.88
5	A'	1525	1465	1.43
6	A'	1498	1439	1.93
7	A'	1264	1214	3.43
8	A'	1209	1161	0.79
9	A'	990	951	3.02
10	A'	947	910	0.20
11	A'	847	814	3.16
12	A'	706	679	3.52
13	A'	530	510	3.91
14	A'	134	128	1.77
15	A"	3144	3021	5.76
16	A"	3083	2962	64.17
17	A"	1500	1441	0.33
18	A"	1320	1268	1.82
19	A"	1262	1213	8.18
20	A"	1205	1158	8.42
21	A"	1041	1000	0.07
22	A"	992	953	0.20
23	A"	830	798	0.04
24	A"	674	648	2.96

Atom	x (Å)	y (Å)	z (Å)
S1	0.332	1.053	0.000
C2	-0.202	-0.311	1.153
C3	-0.202	-0.311	-1.153
C4	-0.202	-1.338	0.000
H5	-1.189	-0.091	1.565
H6	0.506	-0.469	1.969
H7	-1.189	-0.091	-1.565
H8	0.506	-0.469	-1.969
H9	-1.043	-2.039	0.000
H10	0.725	-1.919	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8643	1.8643	2.4500	2.4642	2.4949	2.4642	2.4949	3.3836	2.9973
C2	1.8643		2.3065	1.5443	1.0927	1.0913	2.9006	3.2054	2.2410	2.1845
C3	1.8643	2.3065		1.5443	2.9006	3.2054	1.0927	1.0913	2.2410	2.1845
C4	2.4500	1.5443	1.5443		2.2319	2.2657	2.2319	2.2657	1.0950	1.0933
H5	2.4642	1.0927	2.9006	2.2319		1.7832	3.1301	3.9379	2.5029	3.0749
H6	2.4949	1.0913	3.2054	2.2657	1.7832		3.9379	3.9384	2.9565	2.4549
H7	2.4642	2.9006	1.0927	2.2319	3.1301	3.9379		1.7832	2.5029	3.0749
H8	2.4949	3.2054	1.0913	2.2657	3.9379	3.9384	1.7832		2.9565	2.4549
H9	3.3836	2.2410	2.2410	1.0950	2.5029	2.9565	2.5029	2.9565		1.7725
H10	2.9973	2.1845	2.1845	1.0933	3.0749	2.4549	3.0749	2.4549	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.414	S1	C2	H5	110.138
S1	C2	H6	112.509	S1	C3	C4	91.414
S1	C3	H7	110.138	S1	C3	H8	112.509
C2	S1	C3	76.427	C2	C4	C3	96.626
C2	C4	H9	115.173	C2	C4	H10	110.668
C3	C4	H9	115.173	C3	C4	H10	110.668
C4	C2	H5	114.559	C4	C2	H6	117.527
C4	C3	H7	114.559	C4	C3	H8	117.527
H5	C2	H6	109.470	H7	C3	H8	109.470
H9	C4	H10	108.187

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/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	0.051
2	C	-0.320
3	C	-0.320
4	C	-0.182
5	H	0.135
6	H	0.134
7	H	0.135
8	H	0.134
9	H	0.110
10	H	0.122

	x	y	z	Total
	-0.713	-1.943	0.000	2.070
CHELPG
AIM
ESP

	x	y	z
x	5.784	0.666	0.000
y	0.666	7.345	0.000
z	0.000	0.000	7.092

<r²>	94.156
(<r²>)^1/2	9.703

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₃H₆S (Thietane)