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	hartrees
Energy at 0K	-516.108374
Energy at 298.15K	-516.115386
Nuclear repulsion energy	163.148105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3029	29.94
2	A'	3107	2995	10.48
3	A'	3078	2968	17.72
4	A'	3057	2948	44.55
5	A'	1518	1464	0.97
6	A'	1490	1436	3.62
7	A'	1261	1216	2.76
8	A'	1204	1161	0.90
9	A'	991	955	3.21
10	A'	943	909	0.22
11	A'	848	817	2.97
12	A'	704	679	3.26
13	A'	529	510	3.88
14	A'	139	134	1.75
15	A"	3137	3025	7.18
16	A"	3077	2967	67.40
17	A"	1492	1438	0.00
18	A"	1314	1267	3.25
19	A"	1258	1213	10.42
20	A"	1203	1160	7.26
21	A"	1037	1000	0.08
22	A"	988	953	0.31
23	A"	831	802	0.01
24	A"	672	648	2.57

Atom	x (Å)	y (Å)	z (Å)
S1	0.340	1.050	0.000
C2	-0.206	-0.309	1.153
C3	-0.206	-0.309	-1.153
C4	-0.206	-1.338	0.000
H5	-1.196	-0.083	1.557
H6	0.496	-0.470	1.974
H7	-1.196	-0.083	-1.557
H8	0.496	-0.470	-1.974
H9	-1.048	-2.040	0.000
H10	0.722	-1.916	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8643	1.8643	2.4498	2.4635	2.4959	2.4635	2.4959	3.3872	2.9910
C2	1.8643		2.3057	1.5451	1.0931	1.0917	2.8942	3.2083	2.2431	2.1849
C3	1.8643	2.3057		1.5451	2.8942	3.2083	1.0931	1.0917	2.2431	2.1849
C4	2.4498	1.5451	1.5451		2.2317	2.2674	2.2317	2.2674	1.0957	1.0938
H5	2.4635	1.0931	2.8942	2.2317		1.7847	3.1146	3.9343	2.5053	3.0769
H6	2.4959	1.0917	3.2083	2.2674	1.7847		3.9343	3.9472	2.9566	2.4574
H7	2.4635	2.8942	1.0931	2.2317	3.1146	3.9343		1.7847	2.5053	3.0769
H8	2.4959	3.2083	1.0917	2.2674	3.9343	3.9472	1.7847		2.9566	2.4574
H9	3.3872	2.2431	2.2431	1.0957	2.5053	2.9566	2.5053	2.9566		1.7743
H10	2.9910	2.1849	2.1849	1.0938	3.0769	2.4574	3.0769	2.4574	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.380	S1	C2	H5	110.066
S1	C2	H6	112.567	S1	C3	C4	91.380
S1	C3	H7	110.066	S1	C3	H8	112.567
C2	S1	C3	76.398	C2	C4	C3	96.515
C2	C4	H9	115.238	C2	C4	H10	110.612
C3	C4	H9	115.238	C3	C4	H10	110.612
C4	C2	H5	114.455	C4	C2	H6	117.583
C4	C3	H7	114.455	C4	C3	H8	117.583
H5	C2	H6	109.541	H7	C3	H8	109.541
H9	C4	H10	108.256

All results from a given calculation for C₃H₆S (Thietane)

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

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	ESP
1	S	0.013	-0.320
2	C	-0.355	0.204
3	C	-0.355	0.204
4	C	-0.312	-0.454
5	H	0.176	0.019
6	H	0.173	0.032
7	H	0.176	0.019
8	H	0.173	0.032
9	H	0.152	0.134
10	H	0.159	0.132

	x	y	z	Total
	-0.746	-1.970	0.000	2.106
CHELPG
AIM
ESP	-0.762	-1.986	0.000	2.127

	x	y	z
x	6.938	0.581	0.000
y	0.581	8.457	0.000
z	0.000	0.000	7.852

<r²>	94.604
(<r²>)^1/2	9.726

All results from a given calculation for C3H6S (Thietane)

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

States and conformations

All results from a given calculation for C₃H₆S (Thietane)