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	hartrees
Energy at 0K	-516.174662
Energy at 298.15K	-516.181680
Nuclear repulsion energy	163.687659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3020	33.07
2	A'	3090	2987	10.01
3	A'	3066	2963	18.19
4	A'	3047	2945	40.55
5	A'	1511	1460	0.64
6	A'	1488	1439	2.95
7	A'	1249	1207	1.23
8	A'	1204	1164	0.73
9	A'	982	949	2.07
10	A'	941	910	0.21
11	A'	846	818	2.60
12	A'	703	679	2.75
13	A'	529	512	3.46
14	A'	136	132	1.40
15	A"	3120	3016	8.21
16	A"	3065	2963	64.26
17	A"	1487	1437	0.03
18	A"	1313	1269	2.98
19	A"	1259	1217	5.96
20	A"	1193	1153	6.10
21	A"	1032	998	0.07
22	A"	983	950	0.23
23	A"	825	798	0.00
24	A"	670	647	2.29

Atom	x (Å)	y (Å)	z (Å)
S1	0.335	1.047	0.000
C2	-0.203	-0.309	1.151
C3	-0.203	-0.309	-1.151
C4	-0.203	-1.333	0.000
H5	-1.188	-0.087	1.558
H6	0.500	-0.468	1.964
H7	-1.188	-0.087	-1.558
H8	0.500	-0.468	-1.964
H9	-1.042	-2.030	0.000
H10	0.720	-1.911	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8587	1.8587	2.4403	2.4557	2.4865	2.4557	2.4865	3.3714	2.9829
C2	1.8587		2.3024	1.5405	1.0882	1.0865	2.8908	3.1978	2.2340	2.1776
C3	1.8587	2.3024		1.5405	2.8908	3.1978	1.0882	1.0865	2.2340	2.1776
C4	2.4403	1.5405	1.5405		2.2246	2.2585	2.2246	2.2585	1.0907	1.0890
H5	2.4557	1.0882	2.8908	2.2246		1.7772	3.1153	3.9240	2.4950	3.0647
H6	2.4865	1.0865	3.1978	2.2585	1.7772		3.9240	3.9288	2.9454	2.4471
H7	2.4557	2.8908	1.0882	2.2246	3.1153	3.9240		1.7772	2.4950	3.0647
H8	2.4865	3.1978	1.0865	2.2585	3.9240	3.9288	1.7772		2.9454	2.4471
H9	3.3714	2.2340	2.2340	1.0907	2.4950	2.9454	2.4950	2.9454		1.7658
H10	2.9829	2.1776	2.1776	1.0890	3.0647	2.4471	3.0647	2.4471	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.270	S1	C2	H5	110.118
S1	C2	H6	112.522	S1	C3	C4	91.270
S1	C3	H7	110.118	S1	C3	H8	112.522
C2	S1	C3	76.537	C2	C4	C3	96.709
C2	C4	H9	115.143	C2	C4	H10	110.642
C3	C4	H9	115.143	C3	C4	H10	110.642
C4	C2	H5	114.518	C4	C2	H6	117.526
C4	C3	H7	114.518	C4	C3	H8	117.526
H5	C2	H6	109.612	H7	C3	H8	109.612
H9	C4	H10	108.217

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/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	ESP
1	S	-0.134	-0.294
2	C	-0.162	0.175
3	C	-0.162	0.175
4	C	-0.174	-0.400
5	H	0.108	0.020
6	H	0.110	0.032
7	H	0.108	0.020
8	H	0.110	0.032
9	H	0.097	0.120
10	H	0.099	0.119

	x	y	z	Total
	-0.663	-1.835	0.000	1.951
CHELPG
AIM
ESP	-0.681	-1.864	0.000	1.985

	x	y	z
x	6.417	0.784	0.000
y	0.784	8.400	0.000
z	0.000	0.000	8.082

<r²>	93.956
(<r²>)^1/2	9.693

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)