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	hartrees
Energy at 0K	-476.040910
Energy at 298.15K	-476.045363
HF Energy	-475.576563
Nuclear repulsion energy	100.098544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3047	13.20
2	A₁	1504	1451	2.30
3	A₁	1154	1113	2.89
4	A₁	1049	1012	0.36
5	A₁	650	627	23.26
6	A₂	3246	3131	0.00
7	A₂	1198	1156	0.00
8	A₂	897	865	0.00
9	B₁	3260	3145	3.65
10	B₁	960	926	2.42
11	B₁	832	803	0.37
12	B₂	3153	3041	9.65
13	B₂	1470	1418	0.25
14	B₂	1070	1032	21.09
15	B₂	674	650	0.87

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.876
C2	0.000	0.747	-0.808
C3	0.000	-0.747	-0.808
H4	-0.925	1.261	-1.081
H5	0.925	1.261	-1.081
H6	0.925	-1.261	-1.081
H7	-0.925	-1.261	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8416	1.8416	2.5048	2.5048	2.5048	2.5048
C2	1.8416		1.4932	1.0933	1.0933	2.2274	2.2274
C3	1.8416	1.4932		2.2274	2.2274	1.0933	1.0933
H4	2.5048	1.0933	2.2274		1.8504	3.1281	2.5222
H5	2.5048	1.0933	2.2274	1.8504		2.5222	3.1281
H6	2.5048	2.2274	1.0933	3.1281	2.5222		1.8504
H7	2.5048	2.2274	1.0933	2.5222	3.1281	1.8504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.083	S1	C2	H4	114.777
S1	C2	H5	114.777	S1	C3	C2	66.083
S1	C3	H6	114.777	S1	C3	H7	114.777
C2	S1	C3	47.833	C2	C3	H6	118.073
C2	C3	H7	118.073	C3	C2	H4	118.073
C3	C2	H5	118.073	H4	C2	H5	115.616
H6	C3	H7	115.616

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: CCD/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: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)