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	hartrees
Energy at 0K	-516.116207
Energy at 298.15K	-516.123263
HF Energy	-516.116207
Nuclear repulsion energy	164.627511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3020	32.34
2	A'	3129	2991	8.69
3	A'	3095	2958	21.42
4	A'	3082	2947	30.13
5	A'	1521	1454	0.75
6	A'	1490	1425	3.71
7	A'	1270	1214	0.94
8	A'	1212	1159	0.66
9	A'	993	949	1.78
10	A'	958	915	0.44
11	A'	858	820	3.57
12	A'	727	695	2.63
13	A'	542	518	2.52
14	A'	121	116	1.35
15	A"	3153	3015	6.67
16	A"	3093	2957	62.73
17	A"	1497	1431	0.13
18	A"	1324	1266	3.40
19	A"	1274	1218	6.73
20	A"	1208	1155	7.07
21	A"	1049	1003	0.00
22	A"	1006	962	0.23
23	A"	840	803	0.00
24	A"	708	677	1.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.299	1.050	0.000
C2	-0.181	-0.306	1.148
C3	-0.181	-0.306	-1.148
C4	-0.181	-1.328	0.000
H5	-1.164	-0.134	1.580
H6	0.539	-0.483	1.943
H7	-1.164	-0.134	-1.580
H8	0.539	-0.483	-1.943
H9	-1.024	-2.017	0.000
H10	0.739	-1.910	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8404	1.8404	2.4259	2.4574	2.4864	2.4574	2.4864	3.3406	2.9923
C2	1.8404		2.2968	1.5375	1.0878	1.0864	2.9053	3.1788	2.2270	2.1766
C3	1.8404	2.2968		1.5375	2.9053	3.1788	1.0878	1.0864	2.2270	2.1766
C4	2.4259	1.5375	1.5375		2.2114	2.2374	2.2114	2.2374	1.0891	1.0882
H5	2.4574	1.0878	2.9053	2.2114		1.7760	3.1598	3.9284	2.4627	3.0452
H6	2.4864	1.0864	3.1788	2.2374	1.7760		3.9284	3.8857	2.9275	2.4188
H7	2.4574	2.9053	1.0878	2.2114	3.1598	3.9284		1.7760	2.4627	3.0452
H8	2.4864	3.1788	1.0864	2.2374	3.9284	3.8857	1.7760		2.9275	2.4188
H9	3.3406	2.2270	2.2270	1.0891	2.4627	2.9275	2.4627	2.9275		1.7659
H10	2.9923	2.1766	2.1766	1.0882	3.0452	2.4188	3.0452	2.4188	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.357	S1	C2	H5	111.520
S1	C2	H6	113.815	S1	C3	C4	91.357
S1	C3	H7	111.520	S1	C3	H8	113.815
C2	S1	C3	77.216	C2	C4	C3	96.651
C2	C4	H9	114.893	C2	C4	H10	110.828
C3	C4	H9	114.893	C3	C4	H10	110.828
C4	C2	H5	113.676	C4	C2	H6	115.953
C4	C3	H7	113.676	C4	C3	H8	115.953
H5	C2	H6	109.547	H7	C3	H8	109.547
H9	C4	H10	108.394

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: wB97X-D/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
1	S	-0.128
2	C	-0.144
3	C	-0.144
4	C	-0.170
5	H	0.100
6	H	0.101
7	H	0.100
8	H	0.101
9	H	0.090
10	H	0.095

	x	y	z	Total
	-0.652	-1.895	0.000	2.004
CHELPG
AIM
ESP

	x	y	z
x	6.317	0.714	0.000
y	0.714	8.237	0.000
z	0.000	0.000	7.949

<r²>	92.888
(<r²>)^1/2	9.638

All results from a given calculation for C3H6S (Thietane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)