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	hartrees
Energy at 0K	-515.780867
Energy at 298.15K	-515.787962
HF Energy	-515.610973
Nuclear repulsion energy	163.871643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3023	33.67
2	A'	3153	2992	9.01
3	A'	3119	2961	16.22
4	A'	3101	2943	35.83
5	A'	1560	1481	1.85
6	A'	1533	1455	2.64
7	A'	1298	1232	3.80
8	A'	1234	1172	0.96
9	A'	1017	965	3.59
10	A'	966	917	0.16
11	A'	876	832	2.97
12	A'	720	684	3.15
13	A'	542	514	2.97
14	A'	157	149	1.71
15	A"	3180	3019	7.33
16	A"	3118	2960	60.37
17	A"	1535	1457	0.42
18	A"	1346	1278	1.75
19	A"	1287	1221	13.22
20	A"	1228	1165	7.78
21	A"	1061	1008	0.08
22	A"	1010	959	0.19
23	A"	851	808	0.07
24	A"	693	658	2.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.320	1.053	0.000
C2	-0.193	-0.305	1.150
C3	-0.193	-0.305	-1.150
C4	-0.193	-1.334	0.000
H5	-1.184	-0.127	1.573
H6	0.515	-0.493	1.958
H7	-1.184	-0.127	-1.573
H8	0.515	-0.493	-1.958
H9	-1.040	-2.026	0.000
H10	0.729	-1.919	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8516	1.8516	2.4412	2.4756	2.5024	2.4756	2.5024	3.3656	2.9999
C2	1.8516		2.2998	1.5433	1.0919	1.0908	2.9031	3.1932	2.2364	2.1863
C3	1.8516	2.2998		1.5433	2.9031	3.1932	1.0919	1.0908	2.2364	2.1863
C4	2.4412	1.5433	1.5433		2.2166	2.2455	2.2166	2.2455	1.0936	1.0921
H5	2.4756	1.0919	2.9031	2.2166		1.7797	3.1463	3.9356	2.4700	3.0572
H6	2.5024	1.0908	3.1932	2.2455	1.7797		3.9356	3.9164	2.9326	2.4319
H7	2.4756	2.9031	1.0919	2.2166	3.1463	3.9356		1.7797	2.4700	3.0572
H8	2.5024	3.1932	1.0908	2.2455	3.9356	3.9164	1.7797		2.9326	2.4319
H9	3.3656	2.2364	2.2364	1.0936	2.4700	2.9326	2.4700	2.9326		1.7722
H10	2.9999	2.1863	2.1863	1.0921	3.0572	2.4319	3.0572	2.4319	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.498	S1	C2	H5	111.903
S1	C2	H6	114.013	S1	C3	C4	91.498
S1	C3	H7	111.903	S1	C3	H8	114.013
C2	S1	C3	76.785	C2	C4	C3	96.337
C2	C4	H9	114.949	C2	C4	H10	110.950
C3	C4	H9	114.949	C3	C4	H10	110.950
C4	C2	H5	113.420	C4	C2	H6	115.899
C4	C3	H7	113.420	C4	C3	H8	115.899
H5	C2	H6	109.248	H7	C3	H8	109.248
H9	C4	H10	108.350

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B2PLYP/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	0.067
2	C	-0.414
3	C	-0.414
4	C	-0.286
5	H	0.179
6	H	0.180
7	H	0.179
8	H	0.180
9	H	0.159
10	H	0.170

	x	y	z	Total
	-0.795	-1.907	0.000	2.066
CHELPG
AIM
ESP

	x	y	z
x	5.760	0.705	0.000
y	0.705	7.129	0.000
z	0.000	0.000	6.941

<r²>	93.583
(<r²>)^1/2	9.674

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)