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	hartrees
Energy at 0K	-516.186449
Energy at 298.15K	-516.193495
HF Energy	-516.186449
Nuclear repulsion energy	164.153128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3021	37.22
2	A'	3088	2990	9.17
3	A'	3055	2959	25.25
4	A'	3037	2941	45.33
5	A'	1513	1465	1.22
6	A'	1491	1444	2.75
7	A'	1251	1212	1.90
8	A'	1207	1168	0.74
9	A'	983	951	2.10
10	A'	945	915	0.25
11	A'	854	827	2.65
12	A'	698	675	2.63
13	A'	523	506	3.24
14	A'	153	149	1.44
15	A"	3115	3016	12.16
16	A"	3054	2958	66.14
17	A"	1488	1441	0.11
18	A"	1313	1271	2.13
19	A"	1259	1219	7.54
20	A"	1187	1149	7.18
21	A"	1027	994	0.06
22	A"	987	956	0.11
23	A"	818	792	0.00
24	A"	681	660	2.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.328	1.045	0.000
C2	-0.198	-0.302	1.151
C3	-0.198	-0.302	-1.151
C4	-0.198	-1.329	0.000
H5	-1.186	-0.108	1.568
H6	0.507	-0.487	1.959
H7	-1.186	-0.108	-1.568
H8	0.507	-0.487	-1.959
H9	-1.045	-2.018	0.000
H10	0.722	-1.913	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8483	1.8483	2.4311	2.4656	2.4933	2.4656	2.4933	3.3563	2.9844
C2	1.8483		2.3017	1.5421	1.0900	1.0885	2.8990	3.1942	2.2326	2.1833
C3	1.8483	2.3017		1.5421	2.8990	3.1942	1.0900	1.0885	2.2326	2.1833
C4	2.4311	1.5421	1.5421		2.2191	2.2458	2.2191	2.2458	1.0916	1.0901
H5	2.4656	1.0900	2.8990	2.2191		1.7793	3.1351	3.9305	2.4751	3.0592
H6	2.4933	1.0885	3.1942	2.2458	1.7793		3.9305	3.9180	2.9308	2.4327
H7	2.4656	2.8990	1.0900	2.2191	3.1351	3.9305		1.7793	2.4751	3.0592
H8	2.4933	3.1942	1.0885	2.2458	3.9305	3.9180	1.7793		2.9308	2.4327
H9	3.3563	2.2326	2.2326	1.0916	2.4751	2.9308	2.4751	2.9308		1.7695
H10	2.9844	2.1833	2.1833	1.0901	3.0592	2.4327	3.0592	2.4327	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.169	S1	C2	H5	111.475
S1	C2	H6	113.676	S1	C3	C4	91.169
S1	C3	H7	111.475	S1	C3	H8	113.676
C2	S1	C3	77.024	C2	C4	C3	96.545
C2	C4	H9	114.853	C2	C4	H10	110.922
C3	C4	H9	114.853	C3	C4	H10	110.922
C4	C2	H5	113.830	C4	C2	H6	116.169
C4	C3	H7	113.830	C4	C3	H8	116.169
H5	C2	H6	109.519	H7	C3	H8	109.519
H9	C4	H10	108.396

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: TPSSh/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	-0.162
2	C	-0.094
3	C	-0.094
4	C	-0.120
5	H	0.082
6	H	0.083
7	H	0.082
8	H	0.083
9	H	0.066
10	H	0.074

	x	y	z	Total
	-0.770	-1.818	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	6.520	0.866	0.000
y	0.866	8.323	0.000
z	0.000	0.000	8.074

<r²>	93.251
(<r²>)^1/2	9.657

All results from a given calculation for C3H6S (Thietane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)