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	hartrees
Energy at 0K	-476.241995
Energy at 298.15K	-476.246492
HF Energy	-475.612258
Nuclear repulsion energy	101.614643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3208	11.27
2	A₁	1529	1529	2.09
3	A₁	1164	1164	1.84
4	A₁	1066	1066	0.79
5	A₁	668	668	22.37
6	A₂	3264	3264	0.00
7	A₂	1221	1221	0.00
8	A₂	901	901	0.00
9	B₁	3279	3279	1.34
10	B₁	975	975	2.53
11	B₁	845	845	0.75
12	B₂	3200	3200	7.00
13	B₂	1499	1499	1.04
14	B₂	1091	1091	21.66
15	B₂	710	710	1.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.862
C2	0.000	0.739	-0.793
C3	0.000	-0.739	-0.793
H4	-0.910	1.241	-1.068
H5	0.910	1.241	-1.068
H6	0.910	-1.241	-1.068
H7	-0.910	-1.241	-1.068

	S1	C2	C3	H4	H5	H6	H7
S1		1.8123	1.8123	2.4683	2.4683	2.4683	2.4683
C2	1.8123		1.4782	1.0753	1.0753	2.1968	2.1968
C3	1.8123	1.4782		2.1968	2.1968	1.0753	1.0753
H4	2.4683	1.0753	2.1968		1.8205	3.0786	2.4827
H5	2.4683	1.0753	2.1968	1.8205		2.4827	3.0786
H6	2.4683	2.1968	1.0753	3.0786	2.4827		1.8205
H7	2.4683	2.1968	1.0753	2.4827	3.0786	1.8205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.933	S1	C2	H4	115.072
S1	C2	H5	115.072	S1	C3	C2	65.933
S1	C3	H6	115.072	S1	C3	H7	115.072
C2	S1	C3	48.135	C2	C3	H6	117.845
C2	C3	H7	117.845	C3	C2	H4	117.845
C3	C2	H5	117.845	H4	C2	H5	115.666
H6	C3	H7	115.666

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: MP3=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)