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	hartrees
Energy at 0K	-516.108611
Energy at 298.15K	-516.115633
Nuclear repulsion energy	163.207940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3021	31.45
2	A'	3104	2989	10.48
3	A'	3075	2960	19.23
4	A'	3055	2941	44.28
5	A'	1518	1462	1.25
6	A'	1490	1434	3.85
7	A'	1265	1218	3.05
8	A'	1206	1161	0.89
9	A'	990	953	3.55
10	A'	943	908	0.30
11	A'	850	818	2.94
12	A'	705	679	3.10
13	A'	532	512	3.42
14	A'	142	136	1.63
15	A"	3134	3017	7.92
16	A"	3073	2959	68.69
17	A"	1492	1436	0.01
18	A"	1316	1267	3.17
19	A"	1259	1212	13.04
20	A"	1202	1157	8.22
21	A"	1038	999	0.05
22	A"	991	954	0.24
23	A"	834	803	0.01
24	A"	672	647	2.27

Atom	x (Å)	y (Å)	z (Å)
S1	0.343	1.050	0.000
C2	-0.207	-0.305	1.153
C3	-0.207	-0.305	-1.153
C4	-0.207	-1.334	0.000
H5	-1.202	-0.097	1.554
H6	0.485	-0.496	1.975
H7	-1.202	-0.097	-1.554
H8	0.485	-0.496	-1.975
H9	-1.048	-2.036	0.000
H10	0.722	-1.912	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8621	1.8621	2.4468	2.4740	2.5122	2.4740	2.5122	3.3855	2.9861
C2	1.8621		2.3051	1.5451	1.0934	1.0919	2.8917	3.2091	2.2435	2.1847
C3	1.8621	2.3051		1.5451	2.8917	3.2091	1.0934	1.0919	2.2435	2.1847
C4	2.4468	1.5451	1.5451		2.2220	2.2545	2.2220	2.2545	1.0958	1.0939
H5	2.4740	1.0934	2.8917	2.2220		1.7843	3.1089	3.9325	2.4902	3.0680
H6	2.5122	1.0919	3.2091	2.2545	1.7843		3.9325	3.9503	2.9369	2.4418
H7	2.4740	2.8917	1.0934	2.2220	3.1089	3.9325		1.7843	2.4902	3.0680
H8	2.5122	3.2091	1.0919	2.2545	3.9325	3.9503	1.7843		2.9369	2.4418
H9	3.3855	2.2435	2.2435	1.0958	2.4902	2.9369	2.4902	2.9369		1.7744
H10	2.9861	2.1847	2.1847	1.0939	3.0680	2.4418	3.0680	2.4418	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.317	S1	C2	H5	110.980
S1	C2	H6	113.966	S1	C3	C4	91.317
S1	C3	H7	110.980	S1	C3	H8	113.966
C2	S1	C3	76.480	C2	C4	C3	96.479
C2	C4	H9	115.267	C2	C4	H10	110.596
C3	C4	H9	115.267	C3	C4	H10	110.596
C4	C2	H5	113.632	C4	C2	H6	116.458
C4	C3	H7	113.632	C4	C3	H8	116.458
H5	C2	H6	109.479	H7	C3	H8	109.479
H9	C4	H10	108.261

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: B3LYPultrafine/6-31+G**

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	0.016
2	C	-0.353
3	C	-0.353
4	C	-0.314
5	H	0.175
6	H	0.171
7	H	0.175
8	H	0.171
9	H	0.152
10	H	0.159

	x	y	z	Total
	-0.747	-1.964	0.000	2.101
CHELPG
AIM
ESP

	x	y	z
x	6.942	0.582	-0.003
y	0.582	8.441	-0.007
z	-0.003	-0.007	7.855

<r²>	94.565
(<r²>)^1/2	9.724

All results from a given calculation for C3H6S (Thietane)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₃H₆S (Thietane)