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	hartrees
Energy at 0K	-476.485943
Energy at 298.15K	-476.490336
HF Energy	-476.485943
Nuclear repulsion energy	100.275018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3023	13.87
2	A₁	1475	1451	6.11
3	A₁	1139	1121	2.66
4	A₁	1022	1005	0.52
5	A₁	642	631	21.88
6	A₂	3151	3099	0.00
7	A₂	1163	1144	0.00
8	A₂	887	872	0.00
9	B₁	3165	3113	7.60
10	B₁	944	929	6.67
11	B₁	819	806	0.65
12	B₂	3074	3023	14.28
13	B₂	1451	1427	0.26
14	B₂	1040	1023	36.37
15	B₂	668	657	0.18

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.874
C2	0.000	0.745	-0.803
C3	0.000	-0.745	-0.803
H4	-0.922	1.264	-1.086
H5	0.922	1.264	-1.086
H6	0.922	-1.264	-1.086
H7	-0.922	-1.264	-1.086

	S1	C2	C3	H4	H5	H6	H7
S1		1.8353	1.8353	2.5083	2.5083	2.5083	2.5083
C2	1.8353		1.4892	1.0958	1.0958	2.2285	2.2285
C3	1.8353	1.4892		2.2285	2.2285	1.0958	1.0958
H4	2.5083	1.0958	2.2285		1.8445	3.1299	2.5286
H5	2.5083	1.0958	2.2285	1.8445		2.5286	3.1299
H6	2.5083	2.2285	1.0958	3.1299	2.5286		1.8445
H7	2.5083	2.2285	1.0958	2.5286	3.1299	1.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.064	S1	C2	H4	115.364
S1	C2	H5	115.364	S1	C3	C2	66.064
S1	C3	H6	115.364	S1	C3	H7	115.364
C2	S1	C3	47.872	C2	C3	H6	118.313
C2	C3	H7	118.313	C3	C2	H4	118.313
C3	C2	H5	118.313	H4	C2	H5	114.635
H6	C3	H7	114.635

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBEultrafine/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	0.004
2	C	-0.408
3	C	-0.408
4	H	0.203
5	H	0.203
6	H	0.203
7	H	0.203

	x	y	z	Total
	0.000	0.000	-2.093	2.093
CHELPG
AIM
ESP

	x	y	z
x	4.133	0.000	0.000
y	0.000	4.955	-0.007
z	0.000	-0.007	6.342

<r²>	56.979
(<r²>)^1/2	7.548

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)