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	hartrees
Energy at 0K	-514.504968
Energy at 298.15K	-514.511989
Nuclear repulsion energy	161.304728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3038	64.85
2	A'	3307	2977	17.25
3	A'	3300	2971	15.78
4	A'	3250	2926	48.92
5	A'	1662	1497	0.40
6	A'	1636	1473	4.85
7	A'	1404	1264	0.75
8	A'	1332	1199	1.09
9	A'	1069	963	3.63
10	A'	1010	909	0.81
11	A'	835	752	5.69
12	A'	825	743	9.50
13	A'	579	521	7.51
14	A'	33	30	1.37
15	A"	3369	3034	0.00
16	A"	3294	2966	107.39
17	A"	1639	1476	1.92
18	A"	1467	1321	27.59
19	A"	1380	1243	0.00
20	A"	1367	1230	23.58
21	A"	1142	1028	0.00
22	A"	1085	977	1.29
23	A"	908	817	0.00
24	A"	678	610	5.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.132	0.000
C2	-0.000	-0.364	1.175
C3	-0.000	-0.364	-1.175
C4	-0.000	-1.377	0.000
H5	-0.883	-0.364	1.791
H6	0.883	-0.364	1.791
H7	-0.883	-0.364	-1.791
H8	0.883	-0.364	-1.791
H9	-0.875	-2.013	0.000
H10	0.874	-2.013	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.9026	1.9026	2.5098	2.4953	2.4953	2.4953	2.4953	3.2649	3.2645
C2	1.9026		2.3502	1.5517	1.0765	1.0765	3.0946	3.0949	2.2057	2.2056
C3	1.9026	2.3502		1.5517	3.0946	3.0949	1.0765	1.0765	2.2057	2.2056
C4	2.5098	1.5517	1.5517		2.2392	2.2393	2.2392	2.2393	1.0810	1.0810
H5	2.4953	1.0765	3.0946	2.2392		1.7657	3.5817	3.9936	2.4346	3.0026
H6	2.4953	1.0765	3.0949	2.2393	1.7657		3.9936	3.5825	3.0025	2.4346
H7	2.4953	3.0946	1.0765	2.2392	3.5817	3.9936		1.7657	2.4346	3.0026
H8	2.4953	3.0949	1.0765	2.2393	3.9936	3.5825	1.7657		3.0025	2.4346
H9	3.2649	2.2057	2.2057	1.0810	2.4346	3.0025	2.4346	3.0025		1.7488
H10	3.2645	2.2056	2.2056	1.0810	3.0026	2.4346	3.0026	2.4346	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	92.632	S1	C2	H5	110.694
S1	C2	H6	110.696	S1	C3	C4	92.632
S1	C3	H7	110.694	S1	C3	H8	110.696
C2	S1	C3	76.285	C2	C4	C3	98.451
C2	C4	H9	112.586	C2	C4	H10	112.579
C3	C4	H9	112.586	C3	C4	H10	112.579
C4	C2	H5	115.676	C4	C2	H6	115.679
C4	C3	H7	115.676	C4	C3	H8	115.679
H5	C2	H6	110.195	H7	C3	H8	110.195
H9	C4	H10	107.969

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: HF/SDD

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	0.118
2	C	-0.584
3	C	-0.584
4	C	-0.253
5	H	0.227
6	H	0.227
7	H	0.227
8	H	0.227
9	H	0.198
10	H	0.198

	x	y	z	Total
	-0.001	-2.663	0.000	2.663
CHELPG
AIM
ESP

	x	y	z
x	4.606	0.001	0.000
y	0.001	7.495	0.000
z	0.000	0.000	7.348

<r²>	96.931
(<r²>)^1/2	9.845

All results from a given calculation for C3H6S (Thietane)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₃H₆S (Thietane)