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	hartrees
Energy at 0K	-475.571055
Energy at 298.15K	-475.575627
HF Energy	-475.571055
Nuclear repulsion energy	101.266356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	2992	14.14
2	A₁	1608	1460	2.78
3	A₁	1225	1112	3.92
4	A₁	1133	1028	0.07
5	A₁	671	610	45.68
6	A₂	3380	3069	0.00
7	A₂	1288	1170	0.00
8	A₂	961	873	0.00
9	B₁	3395	3083	6.67
10	B₁	1031	936	3.65
11	B₁	890	808	0.35
12	B₂	3287	2985	16.29
13	B₂	1566	1422	0.67
14	B₂	1176	1068	31.27
15	B₂	730	663	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.866
C2	0.000	0.737	-0.798
C3	0.000	-0.737	-0.798
H4	-0.912	1.250	-1.072
H5	0.912	1.250	-1.072
H6	0.912	-1.250	-1.072
H7	-0.912	-1.250	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8196	1.8196	2.4802	2.4802	2.4802	2.4802
C2	1.8196		1.4734	1.0823	1.0823	2.2035	2.2035
C3	1.8196	1.4734		2.2035	2.2035	1.0823	1.0823
H4	2.4802	1.0823	2.2035		1.8248	3.0954	2.5003
H5	2.4802	1.0823	2.2035	1.8248		2.5003	3.0954
H6	2.4802	2.2035	1.0823	3.0954	2.5003		1.8248
H7	2.4802	2.2035	1.0823	2.5003	3.0954	1.8248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.118	S1	C2	H4	115.077
S1	C2	H5	115.077	S1	C3	C2	66.118
S1	C3	H6	115.077	S1	C3	H7	115.077
C2	S1	C3	47.765	C2	C3	H6	118.323
C2	C3	H7	118.323	C3	C2	H4	118.323
C3	C2	H5	118.323	H4	C2	H5	114.919
H6	C3	H7	114.919

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/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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Number	Element	Mulliken
1	S	-0.149
2	C	-0.088
3	C	-0.088
4	H	0.081
5	H	0.081
6	H	0.081
7	H	0.081

	x	y	z	Total
	0.000	0.000	-2.201	2.201
CHELPG
AIM
ESP

<r²>	56.400
(<r²>)^1/2	7.510

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)