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	hartrees
Energy at 0K	-30.689658
Energy at 298.15K	-30.696639
Nuclear repulsion energy	65.203480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3021	63.52
2	A'	3083	2989	7.75
3	A'	3052	2959	29.75
4	A'	3031	2938	54.18
5	A'	1521	1474	1.00
6	A'	1490	1444	2.91
7	A'	1254	1215	4.11
8	A'	1195	1159	0.91
9	A'	979	949	3.97
10	A'	931	902	0.23
11	A'	838	812	3.24
12	A'	695	674	3.50
13	A'	528	512	3.90
14	A'	137	133	1.64
15	A"	3111	3015	10.85
16	A"	3050	2956	94.64
17	A"	1495	1449	0.29
18	A"	1309	1269	2.12
19	A"	1250	1212	10.62
20	A"	1193	1157	11.53
21	A"	1027	995	0.09
22	A"	976	946	0.38
23	A"	822	797	0.01
24	A"	669	648	2.69

Atom	x (Å)	y (Å)	z (Å)
S1	-0.095	1.399	0.000
C2	-0.095	-0.076	1.161
C3	-0.095	-0.076	-1.161
C4	0.291	-1.038	0.000
H5	-1.100	-0.235	1.567
H6	0.618	0.037	1.983
H7	-1.100	-0.235	-1.567
H8	0.618	0.037	-1.983
H9	-0.232	-2.005	0.000
H10	1.370	-1.228	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8768	1.8768	2.4673	2.4768	2.5090	2.4768	2.5090	3.4058	3.0080
C2	1.8768		2.3220	1.5565	1.0955	1.0942	2.9115	3.2258	2.2551	2.1961
C3	1.8768	2.3220		1.5565	2.9115	3.2258	1.0955	1.0942	2.2551	2.1961
C4	2.4673	1.5565	1.5565		2.2439	2.2793	2.2439	2.2793	1.0982	1.0958
H5	2.4768	1.0955	2.9115	2.2439		1.7889	3.1337	3.9532	2.5180	3.0893
H6	2.5090	1.0942	3.2258	2.2793	1.7889		3.9532	3.9659	2.9701	2.4695
H7	2.4768	2.9115	1.0955	2.2439	3.1337	3.9532		1.7889	2.5180	3.0893
H8	2.5090	3.2258	1.0942	2.2793	3.9532	3.9659	1.7889		2.9701	2.4695
H9	3.4058	2.2551	2.2551	1.0982	2.5180	2.9701	2.5180	2.9701		1.7795
H10	3.0080	2.1961	2.1961	1.0958	3.0893	2.4695	3.0893	2.4695	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.396	S1	C2	H5	110.082
S1	C2	H6	112.553	S1	C3	C4	91.396
S1	C3	H7	110.082	S1	C3	H8	112.553
C2	S1	C3	76.426	C2	C4	C3	96.467
C2	C4	H9	115.211	C2	C4	H10	110.579
C3	C4	H9	115.211	C3	C4	H10	110.579
C4	C2	H5	114.457	C4	C2	H6	117.546
C4	C3	H7	114.457	C4	C3	H8	117.546
H5	C2	H6	109.560	H7	C3	H8	109.560
H9	C4	H10	108.398

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/CEP-121G*

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	-0.045
2	C	-0.369
3	C	-0.369
4	C	-0.301
5	H	0.182
6	H	0.192
7	H	0.182
8	H	0.192
9	H	0.173
10	H	0.164

	x	y	z	Total
	0.061	-2.052	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	6.201	-0.037	0.000
y	-0.037	8.549	0.000
z	0.000	0.000	7.937

<r²>	71.006
(<r²>)^1/2	8.427

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)