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	hartrees
Energy at 0K	-516.095275
Energy at 298.15K	-516.102320
HF Energy	-516.095275
Nuclear repulsion energy	164.215403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3020	38.72
2	A'	3126	2990	8.37
3	A'	3091	2956	20.88
4	A'	3077	2943	31.28
5	A'	1524	1457	0.86
6	A'	1488	1423	4.27
7	A'	1282	1226	2.05
8	A'	1213	1161	0.95
9	A'	1001	958	7.16
10	A'	963	921	1.04
11	A'	853	816	4.42
12	A'	729	697	3.85
13	A'	544	520	2.90
14	A'	113	108	1.40
15	A"	3151	3014	5.90
16	A"	3089	2955	68.09
17	A"	1498	1433	0.21
18	A"	1326	1269	4.76
19	A"	1276	1221	13.99
20	A"	1220	1167	9.23
21	A"	1059	1013	0.01
22	A"	1012	968	0.29
23	A"	848	811	0.00
24	A"	704	674	2.24

Atom	x (Å)	y (Å)	z (Å)
S1	0.291	1.057	0.000
C2	-0.175	-0.309	1.148
C3	-0.175	-0.309	-1.148
C4	-0.175	-1.334	0.000
H5	-1.161	-0.145	1.585
H6	0.551	-0.484	1.940
H7	-1.161	-0.145	-1.585
H8	0.551	-0.484	-1.940
H9	-1.021	-2.025	0.000
H10	0.747	-1.917	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8442	1.8442	2.4362	2.4622	2.4914	2.4622	2.4914	3.3499	3.0087
C2	1.8442		2.2960	1.5391	1.0904	1.0892	2.9096	3.1776	2.2313	2.1804
C3	1.8442	2.2960		1.5391	2.9096	3.1776	1.0904	1.0892	2.2313	2.1804
C4	2.4362	1.5391	1.5391		2.2130	2.2398	2.2130	2.2398	1.0920	1.0913
H5	2.4622	1.0904	2.9096	2.2130		1.7812	3.1693	3.9335	2.4634	3.0484
H6	2.4914	1.0892	3.1776	2.2398	1.7812		3.9335	3.8810	2.9348	2.4203
H7	2.4622	2.9096	1.0904	2.2130	3.1693	3.9335		1.7812	2.4634	3.0484
H8	2.4914	3.1776	1.0892	2.2398	3.9335	3.8810	1.7812		2.9348	2.4203
H9	3.3499	2.2313	2.2313	1.0920	2.4634	2.9348	2.4634	2.9348		1.7715
H10	3.0087	2.1804	2.1804	1.0913	3.0484	2.4203	3.0484	2.4203	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.667	S1	C2	H5	111.469
S1	C2	H6	113.776	S1	C3	C4	91.667
S1	C3	H7	111.469	S1	C3	H8	113.776
C2	S1	C3	76.995	C2	C4	C3	96.469
C2	C4	H9	114.938	C2	C4	H10	110.829
C3	C4	H9	114.938	C3	C4	H10	110.829
C4	C2	H5	113.520	C4	C2	H6	115.841
C4	C3	H7	113.520	C4	C3	H8	115.841
H5	C2	H6	109.614	H7	C3	H8	109.614
H9	C4	H10	108.462

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: wB97X-D/6-311G**

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	0.053
2	C	-0.354
3	C	-0.354
4	C	-0.263
5	H	0.159
6	H	0.159
7	H	0.159
8	H	0.159
9	H	0.137
10	H	0.144

	x	y	z	Total
	-0.641	-1.978	0.000	2.079
CHELPG
AIM
ESP

	x	y	z
x	5.799	0.790	0.000
y	0.790	7.898	0.000
z	0.000	0.000	7.465

<r²>	93.466
(<r²>)^1/2	9.668

All results from a given calculation for C3H6S (Thietane)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₃H₆S (Thietane)