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	hartrees
Energy at 0K	-475.612334
Energy at 298.15K	-475.616917
HF Energy	-475.612334
Nuclear repulsion energy	101.811629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	2986	19.55
2	A₁	1625	1479	3.17
3	A₁	1218	1109	2.41
4	A₁	1139	1037	0.19
5	A₁	662	603	45.70
6	A₂	3356	3055	0.00
7	A₂	1300	1184	0.00
8	A₂	975	887	0.00
9	B₁	3372	3070	4.91
10	B₁	1042	949	2.29
11	B₁	893	813	0.64
12	B₂	3274	2981	14.98
13	B₂	1592	1450	0.57
14	B₂	1199	1091	26.13
15	B₂	737	671	0.44

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.736	-0.792
C3	0.000	-0.736	-0.792
H4	-0.904	1.243	-1.066
H5	0.904	1.243	-1.066
H6	0.904	-1.243	-1.066
H7	-0.904	-1.243	-1.066

	S1	C2	C3	H4	H5	H6	H7
S1		1.8096	1.8096	2.4651	2.4651	2.4651	2.4651
C2	1.8096		1.4721	1.0725	1.0725	2.1934	2.1934
C3	1.8096	1.4721		2.1934	2.1934	1.0725	1.0725
H4	2.4651	1.0725	2.1934		1.8088	3.0750	2.4868
H5	2.4651	1.0725	2.1934	1.8088		2.4868	3.0750
H6	2.4651	2.1934	1.0725	3.0750	2.4868		1.8088
H7	2.4651	2.1934	1.0725	2.4868	3.0750	1.8088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.999	S1	C2	H4	115.186
S1	C2	H5	115.186	S1	C3	C2	65.999
S1	C3	H6	115.186	S1	C3	H7	115.186
C2	S1	C3	48.002	C2	C3	H6	118.231
C2	C3	H7	118.231	C3	C2	H4	118.231
C3	C2	H5	118.231	H4	C2	H5	114.975
H6	C3	H7	114.975

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/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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Number	Element	Mulliken
1	S	-0.122
2	C	-0.639
3	C	-0.639
4	H	0.350
5	H	0.350
6	H	0.350
7	H	0.350

	x	y	z	Total
	0.000	0.000	-2.195	2.195
CHELPG
AIM
ESP

<r²>	56.058
(<r²>)^1/2	7.487

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)