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	hartrees
Energy at 0K	-476.720571
Energy at 298.15K	-476.724908
HF Energy	-476.720571
Nuclear repulsion energy	99.387160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	3035	14.07
2	A₁	1472	1461	6.41
3	A₁	1116	1108	3.65
4	A₁	1018	1010	0.07
5	A₁	597	592	23.42
6	A₂	3137	3113	0.00
7	A₂	1167	1158	0.00
8	A₂	872	865	0.00
9	B₁	3152	3127	10.87
10	B₁	927	920	5.55
11	B₁	816	810	0.44
12	B₂	3059	3035	16.77
13	B₂	1450	1439	0.03
14	B₂	1035	1027	32.18
15	B₂	615	610	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.888
C2	0.000	0.745	-0.819
C3	0.000	-0.745	-0.819
H4	-0.921	1.267	-1.094
H5	0.921	1.267	-1.094
H6	0.921	-1.267	-1.094
H7	-0.921	-1.267	-1.094

	S1	C2	C3	H4	H5	H6	H7
S1		1.8624	1.8624	2.5258	2.5258	2.5258	2.5258
C2	1.8624		1.4903	1.0934	1.0934	2.2297	2.2297
C3	1.8624	1.4903		2.2297	2.2297	1.0934	1.0934
H4	2.5258	1.0934	2.2297		1.8414	3.1322	2.5338
H5	2.5258	1.0934	2.2297	1.8414		2.5338	3.1322
H6	2.5258	2.2297	1.0934	3.1322	2.5338		1.8414
H7	2.5258	2.2297	1.0934	2.5338	3.1322	1.8414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.416	S1	C2	H4	114.915
S1	C2	H5	114.915	S1	C3	C2	66.416
S1	C3	H6	114.915	S1	C3	H7	114.915
C2	S1	C3	47.168	C2	C3	H6	118.502
C2	C3	H7	118.502	C3	C2	H4	118.502
C3	C2	H5	118.502	H4	C2	H5	114.723
H6	C3	H7	114.723

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: BLYP/6-31G**

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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Number	Element	Mulliken
1	S	-0.029
2	C	-0.257
3	C	-0.257
4	H	0.136
5	H	0.136
6	H	0.136
7	H	0.136

	x	y	z	Total
	0.000	0.000	-2.128	2.128
CHELPG
AIM
ESP

<r²>	57.823
(<r²>)^1/2	7.604

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)