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	hartrees
Energy at 0K	-514.389977
Energy at 298.15K	-514.397006
Nuclear repulsion energy	164.965842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3036	16.19
2	A'	3061	3011	7.20
3	A'	3009	2960	18.33
4	A'	3003	2954	29.68
5	A'	1453	1430	1.03
6	A'	1424	1401	6.30
7	A'	1216	1196	1.27
8	A'	1169	1150	2.22
9	A'	976	960	2.04
10	A'	946	931	2.59
11	A'	853	840	3.39
12	A'	698	687	2.60
13	A'	519	511	3.53
14	A'	178	175	2.04
15	A"	3083	3033	6.90
16	A"	3009	2960	41.63
17	A"	1424	1401	0.30
18	A"	1273	1252	3.30
19	A"	1216	1197	8.58
20	A"	1156	1137	9.66
21	A"	1003	986	0.31
22	A"	995	979	0.09
23	A"	807	794	0.32
24	A"	691	680	1.46

Atom	x (Å)	y (Å)	z (Å)
S1	0.423	1.003	0.000
C2	-0.254	-0.279	1.130
C3	-0.254	-0.279	-1.130
C4	-0.254	-1.302	0.000
H5	-1.269	-0.004	1.466
H6	0.373	-0.498	2.007
H7	-1.269	-0.004	-1.466
H8	0.373	-0.498	-2.007
H9	-1.086	-2.028	0.000
H10	0.696	-1.861	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8380	1.8380	2.4026	2.4544	2.5067	2.4544	2.5067	3.3861	2.8767
C2	1.8380		2.2602	1.5247	1.1034	1.1005	2.8004	3.2069	2.2429	2.1641
C3	1.8380	2.2602		1.5247	2.8004	3.2069	1.1034	1.1005	2.2429	2.1641
C4	2.4026	1.5247	1.5247		2.2051	2.2517	2.2051	2.2517	1.1041	1.1024
H5	2.4544	1.1034	2.8004	2.2051		1.7983	2.9311	3.8730	2.5059	3.0751
H6	2.5067	1.1005	3.2069	2.2517	1.7983		3.8730	4.0144	2.9157	2.4477
H7	2.4544	2.8004	1.1034	2.2051	2.9311	3.8730		1.7983	2.5059	3.0751
H8	2.5067	3.2069	1.1005	2.2517	3.8730	4.0144	1.7983		2.9157	2.4477
H9	3.3861	2.2429	2.2429	1.1041	2.5059	2.9157	2.5059	2.9157		1.7899
H10	2.8767	2.1641	2.1641	1.1024	3.0751	2.4477	3.0751	2.4477	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	90.709	S1	C2	H5	110.620
S1	C2	H6	114.756	S1	C3	C4	90.709
S1	C3	H7	110.620	S1	C3	H8	114.756
C2	S1	C3	75.883	C2	C4	C3	95.667
C2	C4	H9	116.208	C2	C4	H10	109.883
C3	C4	H9	116.208	C3	C4	H10	109.883
C4	C2	H5	113.101	C4	C2	H6	117.206
C4	C3	H7	113.101	C4	C3	H8	117.206
H5	C2	H6	109.365	H7	C3	H8	109.365
H9	C4	H10	108.421

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: SVWN/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	0.076
2	C	-0.392
3	C	-0.392
4	C	-0.266
5	H	0.168
6	H	0.168
7	H	0.168
8	H	0.168
9	H	0.143
10	H	0.160

	x	y	z	Total
	-0.888	-1.788	0.000	1.997
CHELPG
AIM
ESP

	x	y	z
x	6.103	0.777	0.000
y	0.777	7.275	0.000
z	0.000	0.000	7.119

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H6S (Thietane)

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

States and conformations

All results from a given calculation for C₃H₆S (Thietane)