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	hartrees
Energy at 0K	-87.882757
Energy at 298.15K	-87.887224
HF Energy	-87.882757
Nuclear repulsion energy	56.897214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3367	3030	11.74
2	A₁	1645	1480	0.26
3	A₁	1235	1111	3.74
4	A₁	1168	1051	5.06
5	A₁	568	511	38.29
6	A₂	3467	3120	0.00
7	A₂	1325	1192	0.00
8	A₂	989	890	0.00
9	B₁	3480	3131	10.11
10	B₁	1013	912	4.45
11	B₁	917	825	2.25
12	B₂	3358	3022	13.46
13	B₂	1615	1454	7.11
14	B₂	1220	1098	74.25
15	B₂	622	559	0.01

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.325
C2	0.000	0.737	-0.435
C3	0.000	-0.737	-0.435
H4	-0.903	1.255	-0.683
H5	0.903	1.255	-0.683
H6	0.903	-1.255	-0.683
H7	-0.903	-1.255	-0.683

	S1	C2	C3	H4	H5	H6	H7
S1		1.9076	1.9076	2.5341	2.5341	2.5341	2.5341
C2	1.9076		1.4737	1.0703	1.0703	2.2013	2.2013
C3	1.9076	1.4737		2.2013	2.2013	1.0703	1.0703
H4	2.5341	1.0703	2.2013		1.8056	3.0925	2.5107
H5	2.5341	1.0703	2.2013	1.8056		2.5107	3.0925
H6	2.5341	2.2013	1.0703	3.0925	2.5107		1.8056
H7	2.5341	2.2013	1.0703	2.5107	3.0925	1.8056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.277	S1	C2	H4	113.639
S1	C2	H5	113.639	S1	C3	C2	67.277
S1	C3	H6	113.639	S1	C3	H7	113.639
C2	S1	C3	45.445	C2	C3	H6	118.976
C2	C3	H7	118.976	C3	C2	H4	118.976
C3	C2	H5	118.976	H4	C2	H5	115.032
H6	C3	H7	115.032

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/LANL2DZ

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	-0.012
2	C	-0.479
3	C	-0.479
4	H	0.242
5	H	0.242
6	H	0.242
7	H	0.242

	x	y	z	Total
	0.000	0.000	-2.987	2.987
CHELPG
AIM
ESP

<r²>	47.226
(<r²>)^1/2	6.872

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)