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	hartrees
Energy at 0K	-514.655412
Energy at 298.15K	-514.662663
HF Energy	-514.655412
Nuclear repulsion energy	165.271015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	2964	48.13
2	A'	3231	2928	18.25
3	A'	3212	2912	22.78
4	A'	3189	2890	40.63
5	A'	1637	1484	1.30
6	A'	1604	1454	2.76
7	A'	1382	1253	2.06
8	A'	1311	1188	0.56
9	A'	1068	968	2.14
10	A'	1001	907	0.11
11	A'	919	833	5.07
12	A'	769	697	3.39
13	A'	588	533	2.79
14	A'	142	129	1.56
15	A"	3264	2958	10.91
16	A"	3210	2910	82.51
17	A"	1610	1460	0.04
18	A"	1428	1295	2.85
19	A"	1365	1237	10.87
20	A"	1306	1184	6.56
21	A"	1119	1015	0.02
22	A"	1046	948	0.27
23	A"	888	805	0.02
24	A"	751	681	3.14

Atom	x (Å)	y (Å)	z (Å)
S1	0.301	1.044	0.000
C2	-0.181	-0.301	1.148
C3	-0.181	-0.301	-1.148
C4	-0.181	-1.323	0.000
H5	-1.159	-0.132	1.574
H6	0.527	-0.484	1.940
H7	-1.159	-0.132	-1.574
H8	0.527	-0.484	-1.940
H9	-1.019	-2.008	0.000
H10	0.731	-1.903	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8328	1.8328	2.4156	2.4471	2.4801	2.4471	2.4801	3.3249	2.9775
C2	1.8328		2.2959	1.5370	1.0796	1.0784	2.8968	3.1738	2.2210	2.1714
C3	1.8328	2.2959		1.5370	2.8968	3.1738	1.0796	1.0784	2.2210	2.1714
C4	2.4156	1.5370	1.5370		2.2028	2.2295	2.2028	2.2295	1.0820	1.0809
H5	2.4471	1.0796	2.8968	2.2028		1.7607	3.1473	3.9133	2.4530	3.0308
H6	2.4801	1.0784	3.1738	2.2295	1.7607		3.9133	3.8808	2.9115	2.4122
H7	2.4471	2.8968	1.0796	2.2028	3.1473	3.9133		1.7607	2.4530	3.0308
H8	2.4801	3.1738	1.0784	2.2295	3.9133	3.8808	1.7607		2.9115	2.4122
H9	3.3249	2.2210	2.2210	1.0820	2.4530	2.9115	2.4530	2.9115		1.7535
H10	2.9775	2.1714	2.1714	1.0809	3.0308	2.4122	3.0308	2.4122	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.156	S1	C2	H5	111.706
S1	C2	H6	114.334	S1	C3	C4	91.156
S1	C3	H7	111.706	S1	C3	H8	114.334
C2	S1	C3	77.561	C2	C4	C3	96.638
C2	C4	H9	114.886	C2	C4	H10	110.878
C3	C4	H9	114.886	C3	C4	H10	110.878
C4	C2	H5	113.518	C4	C2	H6	115.846
C4	C3	H7	113.518	C4	C3	H8	115.846
H5	C2	H6	109.359	H7	C3	H8	109.359
H9	C4	H10	108.336

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/Def2TZVPP

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	-0.107
2	C	-0.083
3	C	-0.083
4	C	-0.071
5	H	0.061
6	H	0.063
7	H	0.061
8	H	0.063
9	H	0.045
10	H	0.052

	x	y	z	Total
	-0.702	-2.011	0.000	2.130
CHELPG
AIM
ESP

	x	y	z
x	6.275	0.656	0.000
y	0.656	8.039	0.000
z	0.000	0.000	7.833

<r²>	92.616
(<r²>)^1/2	9.624

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₆S (Thietane)