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	hartrees
Energy at 0K	-516.126994
Energy at 298.15K	-516.134017
HF Energy	-516.126994
Nuclear repulsion energy	163.974441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3024	34.05
2	A'	3102	2993	7.66
3	A'	3066	2959	21.15
4	A'	3047	2941	42.21
5	A'	1513	1460	2.25
6	A'	1490	1438	1.62
7	A'	1253	1209	3.73
8	A'	1205	1163	0.65
9	A'	982	947	2.16
10	A'	947	914	0.39
11	A'	852	823	3.18
12	A'	701	677	2.77
13	A'	524	505	3.27
14	A'	146	141	1.64
15	A"	3128	3019	9.73
16	A"	3064	2957	64.06
17	A"	1488	1436	1.17
18	A"	1313	1267	1.06
19	A"	1258	1214	8.17
20	A"	1188	1147	9.29
21	A"	1027	991	0.04
22	A"	992	957	0.06
23	A"	816	788	0.03
24	A"	688	664	2.82

Atom	x (Å)	y (Å)	z (Å)
S1	0.320	1.047	0.000
C2	-0.194	-0.303	1.153
C3	-0.194	-0.303	-1.153
C4	-0.194	-1.331	0.000
H5	-1.183	-0.113	1.575
H6	0.517	-0.484	1.961
H7	-1.183	-0.113	-1.575
H8	0.517	-0.484	-1.961
H9	-1.041	-2.024	0.000
H10	0.729	-1.917	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8484	1.8484	2.4336	2.4673	2.4956	2.4673	2.4956	3.3590	2.9925
C2	1.8484		2.3063	1.5453	1.0925	1.0910	2.9087	3.1990	2.2380	2.1879
C3	1.8484	2.3063		1.5453	2.9087	3.1990	1.0925	1.0910	2.2380	2.1879
C4	2.4336	1.5453	1.5453		2.2241	2.2511	2.2241	2.2511	1.0940	1.0926
H5	2.4673	1.0925	2.9087	2.2241		1.7825	3.1509	3.9412	2.4808	3.0649
H6	2.4956	1.0910	3.1990	2.2511	1.7825		3.9412	3.9213	2.9396	2.4377
H7	2.4673	2.9087	1.0925	2.2241	3.1509	3.9412		1.7825	2.4808	3.0649
H8	2.4956	3.1990	1.0910	2.2511	3.9412	3.9213	1.7825		2.9396	2.4377
H9	3.3590	2.2380	2.2380	1.0940	2.4808	2.9396	2.4808	2.9396		1.7727
H10	2.9925	2.1879	2.1879	1.0926	3.0649	2.4377	3.0649	2.4377	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.184	S1	C2	H5	111.459
S1	C2	H6	113.705	S1	C3	C4	91.184
S1	C3	H7	111.459	S1	C3	H8	113.705
C2	S1	C3	77.199	C2	C4	C3	96.528
C2	C4	H9	114.906	C2	C4	H10	110.912
C3	C4	H9	114.906	C3	C4	H10	110.912
C4	C2	H5	113.853	C4	C2	H6	116.209
C4	C3	H7	113.853	C4	C3	H8	116.209
H5	C2	H6	109.445	H7	C3	H8	109.445
H9	C4	H10	108.333

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C3H6S (Thietane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₆S (Thietane)