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	hartrees
Energy at 0K	-476.573515
Energy at 298.15K
HF Energy	-476.423946
Nuclear repulsion energy	100.197314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3153	14.61
2	A₁	1493	1493	2.43
3	A₁	1150	1150	2.28
4	A₁	1037	1037	0.54
5	A₁	626	626	25.18
6	A₂	3244	3244	0.00
7	A₂	1194	1194	0.00
8	A₂	892	892	0.00
9	B₁	3258	3258	2.96
10	B₁	949	949	3.03
11	B₁	829	829	0.43
12	B₂	3150	3150	10.48
13	B₂	1464	1464	0.69
14	B₂	1060	1060	22.16
15	B₂	653	653	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.878
C2	0.000	0.742	-0.811
C3	0.000	-0.742	-0.811
H4	-0.921	1.257	-1.078
H5	0.921	1.257	-1.078
H6	0.921	-1.257	-1.078
H7	-0.921	-1.257	-1.078

	S1	C2	C3	H4	H5	H6	H7
S1		1.8445	1.8445	2.5011	2.5011	2.5011	2.5011
C2	1.8445		1.4832	1.0888	1.0888	2.2170	2.2170
C3	1.8445	1.4832		2.2170	2.2170	1.0888	1.0888
H4	2.5011	1.0888	2.2170		1.8417	3.1169	2.5146
H5	2.5011	1.0888	2.2170	1.8417		2.5146	3.1169
H6	2.5011	2.2170	1.0888	3.1169	2.5146		1.8417
H7	2.5011	2.2170	1.0888	2.5146	3.1169	1.8417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.293	S1	C2	H4	114.536
S1	C2	H5	114.536	S1	C3	C2	66.293
S1	C3	H6	114.536	S1	C3	H7	114.536
C2	S1	C3	47.415	C2	C3	H6	118.273
C2	C3	H7	118.273	C3	C2	H4	118.273
C3	C2	H5	118.273	H4	C2	H5	115.512
H6	C3	H7	115.512

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP=FULLultrafine/daug-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: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)