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	hartrees
Energy at 0K	-515.813181
Energy at 298.15K
HF Energy	-515.813181
Nuclear repulsion energy	163.829729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	157	155	1.31
2	A'	513	508	2.91
3	A'	685	679	2.02
4	A'	834	827	2.40
5	A'	925	918	0.85
6	A'	956	948	2.16
7	A'	1163	1153	1.03
8	A'	1204	1194	0.90
9	A'	1432	1420	4.67
10	A'	1452	1440	0.58
11	A'	2972	2947	36.15
12	A'	2983	2958	29.77
13	A'	3021	2996	6.83
14	A'	3049	3024	25.36
15	A"	668	662	1.76
16	A"	800	793	0.01
17	A"	970	962	0.10
18	A"	999	991	0.13
19	A"	1146	1136	5.70
20	A"	1214	1204	7.31
21	A"	1263	1253	2.98
22	A"	1427	1415	0.20
23	A"	2982	2957	57.58
24	A"	3044	3019	11.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.382	1.026	0.000
C2	-0.230	-0.291	1.147
C3	-0.230	-0.291	-1.147
C4	-0.230	-1.322	0.000
H5	-1.235	-0.048	1.518
H6	0.435	-0.492	1.994
H7	-1.235	-0.048	-1.518
H8	0.435	-0.492	-1.994
H9	-1.070	-2.033	0.000
H10	0.707	-1.893	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8505	1.8505	2.4268	2.4647	2.5071	2.4647	2.5071	3.3865	2.9374
C2	1.8505		2.2933	1.5421	1.0986	1.0962	2.8585	3.2167	2.2485	2.1821
C3	1.8505	2.2933		1.5421	2.8585	3.2167	1.0986	1.0962	2.2485	2.1821
C4	2.4268	1.5421	1.5421		2.2224	2.2598	2.2224	2.2598	1.1003	1.0980
H5	2.4647	1.0986	2.8585	2.2224		1.7928	3.0368	3.9147	2.5049	3.0797
H6	2.5071	1.0962	3.2167	2.2598	1.7928		3.9147	3.9879	2.9350	2.4518
H7	2.4647	2.8585	1.0986	2.2224	3.0368	3.9147		1.7928	2.5049	3.0797
H8	2.5071	3.2167	1.0962	2.2598	3.9147	3.9879	1.7928		2.9350	2.4518
H9	3.3865	2.2485	2.2485	1.1003	2.5049	2.9350	2.5049	2.9350		1.7829
H10	2.9374	2.1821	2.1821	1.0980	3.0797	2.4518	3.0797	2.4518	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	90.871	S1	C2	H5	110.795
S1	C2	H6	114.145	S1	C3	C4	90.871
S1	C3	H7	110.795	S1	C3	H8	114.145
C2	S1	C3	76.578	C2	C4	C3	96.066
C2	C4	H9	115.611	C2	C4	H10	110.351
C3	C4	H9	115.611	C3	C4	H10	110.351
C4	C2	H5	113.546	C4	C2	H6	116.847
C4	C3	H7	113.546	C4	C3	H8	116.847
H5	C2	H6	109.539	H7	C3	H8	109.539
H9	C4	H10	108.392

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.346
2	C	-0.047
3	C	-0.047
4	C	-0.321
5	H	0.136
6	H	0.115
7	H	0.136
8	H	0.115
9	H	0.114
10	H	0.145

	x	y	z	Total
	-0.752	-1.762	0.000	1.916
CHELPG
AIM
ESP

	x	y	z
x	7.660	0.677	0.000
y	0.677	9.233	0.000
z	0.000	0.000	8.658

<r²>	93.801
(<r²>)^1/2	9.685

All results from a given calculation for C3H6S (Thietane)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₆S (Thietane)