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	hartrees
Energy at 0K	-475.233147
Energy at 298.15K	-475.237507
Nuclear repulsion energy	98.379225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	3046	3.24
2	A₁	1472	1442	1.71
3	A₁	1165	1141	1.95
4	A₁	1042	1021	6.37
5	A₁	612	600	17.65
6	A₂	3198	3133	0.00
7	A₂	1177	1153	0.00
8	A₂	863	845	0.00
9	B₁	3215	3150	2.35
10	B₁	907	889	7.61
11	B₁	837	820	2.07
12	B₂	3106	3043	3.56
13	B₂	1451	1422	8.94
14	B₂	1067	1045	44.99
15	B₂	611	599	0.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.908
C2	0.000	0.737	-0.842
C3	0.000	-0.737	-0.842
H4	-0.922	1.264	-1.105
H5	0.922	1.264	-1.105
H6	0.922	-1.264	-1.105
H7	-0.922	-1.264	-1.105

	S1	C2	C3	H4	H5	H6	H7
S1		1.8988	1.8988	2.5493	2.5493	2.5493	2.5493
C2	1.8988		1.4744	1.0939	1.0939	2.2189	2.2189
C3	1.8988	1.4744		2.2189	2.2189	1.0939	1.0939
H4	2.5493	1.0939	2.2189		1.8440	3.1289	2.5278
H5	2.5493	1.0939	2.2189	1.8440		2.5278	3.1289
H6	2.5493	2.2189	1.0939	3.1289	2.5278		1.8440
H7	2.5493	2.2189	1.0939	2.5278	3.1289	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.155	S1	C2	H4	114.106
S1	C2	H5	114.106	S1	C3	C2	67.155
S1	C3	H6	114.106	S1	C3	H7	114.106
C2	S1	C3	45.689	C2	C3	H6	118.782
C2	C3	H7	118.782	C3	C2	H4	118.782
C3	C2	H5	118.782	H4	C2	H5	114.886
H6	C3	H7	114.886

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: LSDA/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	0.110
2	C	-0.496
3	C	-0.496
4	H	0.220
5	H	0.220
6	H	0.220
7	H	0.220

	x	y	z	Total
	0.000	0.000	-2.387	2.387
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)