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	hartrees
Energy at 0K	-476.087381
Energy at 298.15K	-476.091933
HF Energy	-475.613096
Nuclear repulsion energy	102.029659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3240	12.43
2	A₁	1563	1563	2.92
3	A₁	1191	1191	1.70
4	A₁	1096	1096	0.69
5	A₁	679	679	27.52
6	A₂	3322	3322	0.00
7	A₂	1246	1246	0.00
8	A₂	943	943	0.00
9	B₁	3336	3336	3.49
10	B₁	1008	1008	2.97
11	B₁	865	865	0.36
12	B₂	3235	3235	10.74
13	B₂	1533	1533	0.56
14	B₂	1139	1139	25.82
15	B₂	738	738	1.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.856
C2	0.000	0.738	-0.787
C3	0.000	-0.738	-0.787
H4	-0.907	1.242	-1.065
H5	0.907	1.242	-1.065
H6	0.907	-1.242	-1.065
H7	-0.907	-1.242	-1.065

	S1	C2	C3	H4	H5	H6	H7
S1		1.8011	1.8011	2.4612	2.4612	2.4612	2.4612
C2	1.8011		1.4767	1.0744	1.0744	2.1961	2.1961
C3	1.8011	1.4767		2.1961	2.1961	1.0744	1.0744
H4	2.4612	1.0744	2.1961		1.8143	3.0763	2.4843
H5	2.4612	1.0744	2.1961	1.8143		2.4843	3.0763
H6	2.4612	2.1961	1.0744	3.0763	2.4843		1.8143
H7	2.4612	2.1961	1.0744	2.4843	3.0763	1.8143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.798	S1	C2	H4	115.385
S1	C2	H5	115.385	S1	C3	C2	65.798
S1	C3	H6	115.385	S1	C3	H7	115.385
C2	S1	C3	48.404	C2	C3	H6	117.964
C2	C3	H7	117.964	C3	C2	H4	117.964
C3	C2	H5	117.964	H4	C2	H5	115.201
H6	C3	H7	115.201

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CID/cc-pV(T+d)Z

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: CID/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)