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	hartrees
Energy at 0K	-471.119830
Energy at 298.15K	-471.124340
HF Energy	-471.071371
Nuclear repulsion energy	100.624769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3398	0.07
2	A₁	1665	1665	3.00
3	A₁	1259	1259	0.84
4	A₁	1148	1148	0.00
5	A₁	814	814	4.83
6	A₂	3535	3535	0.00
7	A₂	1287	1287	0.00
8	A₂	984	984	0.00
9	B₁	3542	3542	2.49
10	B₁	1063	1063	0.01
11	B₁	906	906	0.03
12	B₂	3391	3391	0.50
13	B₂	1646	1646	0.36
14	B₂	1210	1210	15.20
15	B₂	853	853	0.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.763	-0.779
C3	0.000	-0.763	-0.779
H4	-0.916	1.271	-1.109
H5	0.916	1.271	-1.109
H6	0.916	-1.271	-1.109
H7	-0.916	-1.271	-1.109

	S1	C2	C3	H4	H5	H6	H7
S1		1.8092	1.8092	2.5174	2.5174	2.5174	2.5174
C2	1.8092		1.5257	1.0984	1.0984	2.2550	2.2550
C3	1.8092	1.5257		2.2550	2.2550	1.0984	1.0984
H4	2.5174	1.0984	2.2550		1.8324	3.1336	2.5421
H5	2.5174	1.0984	2.2550	1.8324		2.5421	3.1336
H6	2.5174	2.2550	1.0984	3.1336	2.5421		1.8324
H7	2.5174	2.2550	1.0984	2.5421	3.1336	1.8324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.061	S1	C2	H4	117.866
S1	C2	H5	117.866	S1	C3	C2	65.061
S1	C3	H6	117.866	S1	C3	H7	117.866
C2	S1	C3	49.878	C2	C3	H6	117.559
C2	C3	H7	117.559	C3	C2	H4	117.559
C3	C2	H5	117.559	H4	C2	H5	113.048
H6	C3	H7	113.048

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/STO-3G

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	-0.212
3	C	-0.212
4	H	0.075
5	H	0.075
6	H	0.075
7	H	0.075

	x	y	z	Total
	0.000	0.000	-0.623	0.623
CHELPG
AIM
ESP

<r²>	55.431
(<r²>)^1/2	7.445

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)