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	hartrees
Energy at 0K	-515.298632
Energy at 298.15K	-515.305755
HF Energy	-514.602987
Nuclear repulsion energy	164.254893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3024	20.94
2	A'	3161	2995	7.45
3	A'	3124	2959	14.21
4	A'	3107	2944	26.36
5	A'	1539	1458	1.47
6	A'	1512	1432	2.45
7	A'	1285	1217	2.24
8	A'	1229	1164	0.78
9	A'	1007	954	2.01
10	A'	967	916	0.24
11	A'	877	831	3.32
12	A'	721	684	2.48
13	A'	545	516	2.35
14	A'	163	154	1.51
15	A"	3187	3020	5.50
16	A"	3123	2958	44.59
17	A"	1513	1434	0.25
18	A"	1336	1266	1.71
19	A"	1278	1211	9.87
20	A"	1215	1151	6.47
21	A"	1052	996	0.06
22	A"	1008	955	0.15
23	A"	835	792	0.03
24	A"	708	670	1.74

Atom	x (Å)	y (Å)	z (Å)
S1	0.331	1.043	0.000
C2	-0.200	-0.299	1.150
C3	-0.200	-0.299	-1.150
C4	-0.200	-1.330	0.000
H5	-1.190	-0.106	1.564
H6	0.502	-0.488	1.962
H7	-1.190	-0.106	-1.564
H8	0.502	-0.488	-1.962
H9	-1.047	-2.019	0.000
H10	0.722	-1.914	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8456	1.8456	2.4317	2.4658	2.4943	2.4658	2.4943	3.3577	2.9832
C2	1.8456		2.3009	1.5448	1.0906	1.0893	2.8960	3.1958	2.2358	2.1869
C3	1.8456	2.3009		1.5448	2.8960	3.1958	1.0906	1.0893	2.2358	2.1869
C4	2.4317	1.5448	1.5448		2.2196	2.2470	2.2196	2.2470	1.0920	1.0913
H5	2.4658	1.0906	2.8960	2.2196		1.7801	3.1282	3.9295	2.4752	3.0617
H6	2.4943	1.0893	3.1958	2.2470	1.7801		3.9295	3.9230	2.9310	2.4351
H7	2.4658	2.8960	1.0906	2.2196	3.1282	3.9295		1.7801	2.4752	3.0617
H8	2.4943	3.1958	1.0893	2.2470	3.9295	3.9230	1.7801		2.9310	2.4351
H9	3.3577	2.2358	2.2358	1.0920	2.4752	2.9310	2.4752	2.9310		1.7720
H10	2.9832	2.1869	2.1869	1.0913	3.0617	2.4351	3.0617	2.4351	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.208	S1	C2	H5	111.639
S1	C2	H6	113.895	S1	C3	C4	91.208
S1	C3	H7	111.639	S1	C3	H8	113.895
C2	S1	C3	77.119	C2	C4	C3	96.268
C2	C4	H9	114.893	C2	C4	H10	110.945
C3	C4	H9	114.893	C3	C4	H10	110.945
C4	C2	H5	113.629	C4	C2	H6	116.011
C4	C3	H7	113.629	C4	C3	H8	116.011
H5	C2	H6	109.491	H7	C3	H8	109.491
H9	C4	H10	108.511

All results from a given calculation for C₃H₆S (Thietane)

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

States and conformations

All results from a given calculation for C₃H₆S (Thietane)