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	hartrees
Energy at 0K	-516.147888
Energy at 298.15K	-516.154969
Nuclear repulsion energy	164.855714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3024	28.16
2	A'	3122	2995	7.92
3	A'	3087	2961	21.19
4	A'	3073	2947	35.17
5	A'	1509	1448	0.58
6	A'	1484	1423	3.87
7	A'	1256	1204	0.69
8	A'	1209	1159	0.94
9	A'	992	951	1.88
10	A'	961	922	0.39
11	A'	863	827	3.22
12	A'	716	686	2.59
13	A'	535	514	3.13
14	A'	148	142	1.50
15	A"	3148	3019	8.14
16	A"	3086	2960	58.47
17	A"	1483	1423	0.15
18	A"	1315	1262	3.09
19	A"	1262	1210	5.82
20	A"	1199	1150	5.71
21	A"	1039	996	0.12
22	A"	1002	961	0.24
23	A"	827	793	0.00
24	A"	705	676	1.97

Atom	x (Å)	y (Å)	z (Å)
S1	0.356	1.027	0.000
C2	-0.216	-0.297	1.142
C3	-0.216	-0.297	-1.142
C4	-0.216	-1.320	0.000
H5	-1.205	-0.056	1.528
H6	0.468	-0.463	1.970
H7	-1.205	-0.056	-1.528
H8	0.468	-0.463	-1.970
H9	-1.048	-2.025	0.000
H10	0.713	-1.888	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8396	1.8396	2.4161	2.4382	2.4728	2.4382	2.4728	3.3595	2.9369
C2	1.8396		2.2836	1.5333	1.0886	1.0867	2.8576	3.1902	2.2321	2.1675
C3	1.8396	2.2836		1.5333	2.8576	3.1902	1.0886	1.0867	2.2321	2.1675
C4	2.4161	1.5333	1.5333		2.2163	2.2543	2.2163	2.2543	1.0905	1.0888
H5	2.4382	1.0886	2.8576	2.2163		1.7771	3.0569	3.8989	2.4972	3.0610
H6	2.4728	1.0867	3.1902	2.2543	1.7771		3.8989	3.9396	2.9354	2.4432
H7	2.4382	2.8576	1.0886	2.2163	3.0569	3.8989		1.7771	2.4972	3.0610
H8	2.4728	3.1902	1.0867	2.2543	3.8989	3.9396	1.7771		2.9354	2.4432
H9	3.3595	2.2321	2.2321	1.0905	2.4972	2.9354	2.4972	2.9354		1.7670
H10	2.9369	2.1675	2.1675	1.0888	3.0610	2.4432	3.0610	2.4432	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.044	S1	C2	H5	110.089
S1	C2	H6	112.811	S1	C3	C4	91.044
S1	C3	H7	110.089	S1	C3	H8	112.811
C2	S1	C3	76.735	C2	C4	C3	96.263
C2	C4	H9	115.543	C2	C4	H10	110.355
C3	C4	H9	115.543	C3	C4	H10	110.355
C4	C2	H5	114.336	C4	C2	H6	117.718
C4	C3	H7	114.336	C4	C3	H8	117.718
H5	C2	H6	109.562	H7	C3	H8	109.562
H9	C4	H10	108.345

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.147
2	C	-0.130
3	C	-0.130
4	C	-0.157
5	H	0.098
6	H	0.097
7	H	0.098
8	H	0.097
9	H	0.084
10	H	0.091

	x	y	z	Total
	-0.716	-1.821	0.000	1.957
CHELPG
AIM
ESP

	x	y	z
x	6.387	0.794	0.000
y	0.794	8.212	0.000
z	0.000	0.000	7.947

<r²>	92.597
(<r²>)^1/2	9.623

All results from a given calculation for C3H6S (Thietane)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)