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	hartrees
Energy at 0K	-476.152583
Energy at 298.15K	-476.157072
HF Energy	-475.607577
Nuclear repulsion energy	101.432946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3196	10.59
2	A₁	1526	1526	2.74
3	A₁	1159	1159	1.75
4	A₁	1068	1068	0.88
5	A₁	660	660	22.62
6	A₂	3278	3278	0.00
7	A₂	1212	1212	0.00
8	A₂	922	922	0.00
9	B₁	3293	3293	3.11
10	B₁	982	982	3.34
11	B₁	847	847	0.31
12	B₂	3190	3190	8.60
13	B₂	1499	1499	0.46
14	B₂	1098	1098	26.68
15	B₂	706	706	1.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.742	-0.793
C3	0.000	-0.742	-0.793
H4	-0.912	1.246	-1.070
H5	0.912	1.246	-1.070
H6	0.912	-1.246	-1.070
H7	-0.912	-1.246	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8137	1.8137	2.4732	2.4732	2.4732	2.4732
C2	1.8137		1.4844	1.0781	1.0781	2.2050	2.2050
C3	1.8137	1.4844		2.2050	2.2050	1.0781	1.0781
H4	2.4732	1.0781	2.2050		1.8237	3.0885	2.4925
H5	2.4732	1.0781	2.2050	1.8237		2.4925	3.0885
H6	2.4732	2.2050	1.0781	3.0885	2.4925		1.8237
H7	2.4732	2.2050	1.0781	2.4925	3.0885	1.8237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.844	S1	C2	H4	115.195
S1	C2	H5	115.195	S1	C3	C2	65.844
S1	C3	H6	115.195	S1	C3	H7	115.195
C2	S1	C3	48.311	C2	C3	H6	117.875
C2	C3	H7	117.875	C3	C2	H4	117.875
C3	C2	H5	117.875	H4	C2	H5	115.521
H6	C3	H7	115.521

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: MP3/Def2TZVPP

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: MP3/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)