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	hartrees
Energy at 0K	-476.294749
Energy at 298.15K	-476.299233
HF Energy	-475.620818
Nuclear repulsion energy	101.817721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3044	9.90
2	A₁	1510	1444	2.07
3	A₁	1163	1112	1.25
4	A₁	1049	1004	1.58
5	A₁	666	637	19.55
6	A₂	3276	3134	0.00
7	A₂	1201	1149	0.00
8	A₂	915	875	0.00
9	B₁	3289	3145	0.28
10	B₁	969	927	3.23
11	B₁	840	804	0.59
12	B₂	3182	3043	4.83
13	B₂	1486	1421	1.18
14	B₂	1075	1028	20.69
15	B₂	709	678	1.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.859
C2	0.000	0.737	-0.792
C3	0.000	-0.737	-0.792
H4	-0.912	1.242	-1.061
H5	0.912	1.242	-1.061
H6	0.912	-1.242	-1.061
H7	-0.912	-1.242	-1.061

	S1	C2	C3	H4	H5	H6	H7
S1		1.8076	1.8076	2.4622	2.4622	2.4622	2.4622
C2	1.8076		1.4732	1.0773	1.0773	2.1954	2.1954
C3	1.8076	1.4732		2.1954	2.1954	1.0773	1.0773
H4	2.4622	1.0773	2.1954		1.8249	3.0821	2.4838
H5	2.4622	1.0773	2.1954	1.8249		2.4838	3.0821
H6	2.4622	2.1954	1.0773	3.0821	2.4838		1.8249
H7	2.4622	2.1954	1.0773	2.4838	3.0821	1.8249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.953	S1	C2	H4	114.810
S1	C2	H5	114.810	S1	C3	C2	65.953
S1	C3	H6	114.810	S1	C3	H7	114.810
C2	S1	C3	48.095	C2	C3	H6	117.974
C2	C3	H7	117.974	C3	C2	H4	117.974
C3	C2	H5	117.974	H4	C2	H5	115.770
H6	C3	H7	115.770

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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 C2H4S (Thiirane)

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)