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	hartrees
Energy at 0K	-476.024357
Energy at 298.15K	-476.028797
HF Energy	-475.576800
Nuclear repulsion energy	100.220334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3076	11.27
2	A₁	1491	1445	2.22
3	A₁	1157	1122	2.18
4	A₁	1040	1008	0.98
5	A₁	645	625	20.34
6	A₂	3270	3169	0.00
7	A₂	1190	1154	0.00
8	A₂	895	868	0.00
9	B₁	3284	3183	1.39
10	B₁	952	923	3.03
11	B₁	829	804	0.45
12	B₂	3170	3072	6.66
13	B₂	1459	1414	0.49
14	B₂	1050	1017	20.76
15	B₂	668	648	0.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.875
C2	0.000	0.744	-0.809
C3	0.000	-0.744	-0.809
H4	-0.925	1.258	-1.075
H5	0.925	1.258	-1.075
H6	0.925	-1.258	-1.075
H7	-0.925	-1.258	-1.075

	S1	C2	C3	H4	H5	H6	H7
S1		1.8412	1.8412	2.4988	2.4988	2.4988	2.4988
C2	1.8412		1.4881	1.0915	1.0915	2.2215	2.2215
C3	1.8412	1.4881		2.2215	2.2215	1.0915	1.0915
H4	2.4988	1.0915	2.2215		1.8507	3.1232	2.5158
H5	2.4988	1.0915	2.2215	1.8507		2.5158	3.1232
H6	2.4988	2.2215	1.0915	3.1232	2.5158		1.8507
H7	2.4988	2.2215	1.0915	2.5158	3.1232	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.164	S1	C2	H4	114.436
S1	C2	H5	114.436	S1	C3	C2	66.164
S1	C3	H6	114.436	S1	C3	H7	114.436
C2	S1	C3	47.672	C2	C3	H6	118.082
C2	C3	H7	118.082	C3	C2	H4	118.082
C3	C2	H5	118.082	H4	C2	H5	115.942
H6	C3	H7	115.942

All results from a given calculation for C₂H₄S (Thiirane)

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

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-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)