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	hartrees
Energy at 0K	-516.134265
Energy at 298.15K	-516.140857
HF Energy	-516.134265
Nuclear repulsion energy	159.744190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3099	4.89
2	A	3148	3038	18.09
3	A	3121	3012	13.70
4	A	3120	3011	12.50
5	A	3098	2989	15.19
6	A	3025	2919	30.08
7	A	1507	1455	4.54
8	A	1497	1445	4.22
9	A	1484	1432	4.59
10	A	1416	1366	2.33
11	A	1377	1329	10.38
12	A	1192	1150	2.57
13	A	1187	1146	1.19
14	A	1092	1054	18.36
15	A	1062	1025	7.30
16	A	1016	980	2.56
17	A	932	899	3.22
18	A	916	884	2.91
19	A	881	850	1.55
20	A	662	639	6.82
21	A	624	602	19.90
22	A	370	357	0.17
23	A	294	284	1.94
24	A	229	221	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.785	-0.288	-0.180
C2	-0.514	0.159	0.502
C3	0.396	1.141	-0.147
S4	1.084	-0.532	-0.056
H5	-1.651	-0.375	-1.262
H6	-2.127	-1.258	0.197
H7	-2.580	0.444	0.010
H8	-0.595	0.228	1.585
H9	0.139	1.502	-1.142
H10	0.893	1.900	0.455

	C1	C2	C3	S4	H5	H6	H7	H8	H9	H10
C1		1.5102	2.6074	2.8813	1.0942	1.0951	1.0977	2.1903	2.7986	3.5155
C2	1.5102		1.4878	1.8275	2.1660	2.1689	2.1433	1.0885	2.2211	2.2384
C3	2.6074	1.4878		1.8115	2.7805	3.4985	3.0604	2.1948	1.0888	1.0886
S4	2.8813	1.8275	1.8115		2.9925	3.3016	3.7921	2.4678	2.4919	2.4921
H5	1.0942	2.1660	2.7805	2.9925		1.7706	1.7763	3.0964	2.5968	3.8203
H6	1.0951	2.1689	3.4985	3.3016	1.7706		1.7708	2.5462	3.8140	4.3769
H7	1.0977	2.1433	3.0604	3.7921	1.7763	1.7708		2.5431	3.1372	3.7919
H8	2.1903	1.0885	2.1948	2.4678	3.0964	2.5462	2.5431		3.0984	2.5071
H9	2.7986	2.2211	1.0888	2.4919	2.5968	3.8140	3.1372	3.0984		1.8100
H10	3.5155	2.2384	1.0886	2.4921	3.8203	4.3769	3.7919	2.5071	1.8100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.849	C1	C2	S4	119.060
C1	C2	H8	113.902	C2	C1	H5	111.543
C2	C1	H6	111.723	C2	C1	H7	109.522
C2	C3	S4	66.432	C2	C3	H9	118.273
C2	C3	H10	119.848	C2	S4	C3	48.261
C3	C2	S4	65.307	C3	C2	H8	115.985
S4	C2	H8	113.169	S4	C3	H9	116.214
S4	C3	H10	116.246	H5	C1	H6	107.940
H5	C1	H7	108.264	H6	C1	H7	107.709
H9	C3	H10	112.458

All results from a given calculation for C₃H₆S (Thiirane, methyl-)

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 (Thiirane, methyl-)

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

States and conformations

All results from a given calculation for C₃H₆S (Thiirane, methyl-)