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	hartrees
Energy at 0K	-513.603830
Energy at 298.15K	-513.610782
Nuclear repulsion energy	161.912691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3049	27.90
2	A'	3140	3021	2.35
3	A'	3104	2986	16.89
4	A'	3094	2976	16.46
5	A'	1554	1495	0.71
6	A'	1534	1476	5.13
7	A'	1272	1224	0.59
8	A'	1225	1178	0.84
9	A'	988	951	3.22
10	A'	918	883	0.10
11	A'	834	802	4.91
12	A'	712	685	4.89
13	A'	538	518	3.74
14	A'	106	102	1.49
15	A"	3160	3040	2.47
16	A"	3100	2983	52.63
17	A"	1534	1476	0.52
18	A"	1332	1281	6.81
19	A"	1287	1238	10.09
20	A"	1224	1178	4.49
21	A"	1077	1036	0.10
22	A"	961	924	0.62
23	A"	827	795	0.01
24	A"	655	630	2.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.266	1.081	0.000
C2	-0.161	-0.325	1.168
C3	-0.161	-0.325	-1.168
C4	-0.161	-1.366	0.000
H5	-1.142	-0.153	1.615
H6	0.594	-0.456	1.943
H7	-1.142	-0.153	-1.615
H8	0.594	-0.456	-1.943
H9	-1.018	-2.044	0.000
H10	0.765	-1.945	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8768	1.8768	2.4841	2.4726	2.4992	2.4726	2.4992	3.3783	3.0668
C2	1.8768		2.3358	1.5648	1.0912	1.0900	2.9555	3.2037	2.2480	2.2015
C3	1.8768	2.3358		1.5648	2.9555	3.2037	1.0912	1.0900	2.2480	2.2015
C4	2.4841	1.5648	1.5648		2.2450	2.2742	2.2450	2.2742	1.0922	1.0921
H5	2.4726	1.0912	2.9555	2.2450		1.7922	3.2300	3.9701	2.4894	3.0744
H6	2.4992	1.0900	3.2037	2.2742	1.7922		3.9701	3.8855	2.9819	2.4534
H7	2.4726	2.9555	1.0912	2.2450	3.2300	3.9701		1.7922	2.4894	3.0744
H8	2.4992	3.2037	1.0900	2.2742	3.9701	3.8855	1.7922		2.9819	2.4534
H9	3.3783	2.2480	2.2480	1.0922	2.4894	2.9819	2.4894	2.9819		1.7852
H10	3.0668	2.2015	2.2015	1.0921	3.0744	2.4534	3.0744	2.4534	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.951	S1	C2	H5	109.996
S1	C2	H6	112.044	S1	C3	C4	91.951
S1	C3	H7	109.996	S1	C3	H8	112.044
C2	S1	C3	76.966	C2	C4	C3	96.553
C2	C4	H9	114.398	C2	C4	H10	110.655
C3	C4	H9	114.398	C3	C4	H10	110.655
C4	C2	H5	114.213	C4	C2	H6	116.754
C4	C3	H7	114.213	C4	C3	H8	116.754
H5	C2	H6	110.504	H7	C3	H8	110.504
H9	C4	H10	109.630

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYP/3-21G*

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	0.143
2	C	-0.528
3	C	-0.528
4	C	-0.385
5	H	0.220
6	H	0.218
7	H	0.220
8	H	0.218
9	H	0.205
10	H	0.218

	x	y	z	Total
	-0.550	-1.958	0.000	2.034
CHELPG
AIM
ESP

	x	y	z
x	5.205	0.553	0.000
y	0.553	6.945	0.000
z	0.000	0.000	6.750

<r²>	95.534
(<r²>)^1/2	9.774

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₃H₆S (Thietane)