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	hartrees
Energy at 0K	-471.327730
Energy at 298.15K	-471.332124
HF Energy	-471.327730
Nuclear repulsion energy	99.422144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	2996	0.50
2	A₁	1595	1475	3.72
3	A₁	1188	1099	0.21
4	A₁	1088	1006	0.11
5	A₁	760	703	4.47
6	A₂	3370	3118	0.00
7	A₂	1221	1129	0.00
8	A₂	941	871	0.00
9	B₁	3379	3126	7.00
10	B₁	1011	936	0.09
11	B₁	871	806	0.09
12	B₂	3236	2994	0.19
13	B₂	1582	1463	0.37
14	B₂	1137	1052	17.43
15	B₂	789	730	0.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.874
C2	0.000	0.770	-0.791
C3	0.000	-0.770	-0.791
H4	-0.923	1.283	-1.124
H5	0.923	1.283	-1.124
H6	0.923	-1.283	-1.124
H7	-0.923	-1.283	-1.124

	S1	C2	C3	H4	H5	H6	H7
S1		1.8340	1.8340	2.5478	2.5478	2.5478	2.5478
C2	1.8340		1.5406	1.1078	1.1078	2.2763	2.2763
C3	1.8340	1.5406		2.2763	2.2763	1.1078	1.1078
H4	2.5478	1.1078	2.2763		1.8469	3.1622	2.5668
H5	2.5478	1.1078	2.2763	1.8469		2.5668	3.1622
H6	2.5478	2.2763	1.1078	3.1622	2.5668		1.8469
H7	2.5478	2.2763	1.1078	2.5668	3.1622	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.165	S1	C2	H4	117.884
S1	C2	H5	117.884	S1	C3	C2	65.165
S1	C3	H6	117.884	S1	C3	H7	117.884
C2	S1	C3	49.670	C2	C3	H6	117.592
C2	C3	H7	117.592	C3	C2	H4	117.592
C3	C2	H5	117.592	H4	C2	H5	112.939
H6	C3	H7	112.939

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: BLYP/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	0.123
2	C	-0.217
3	C	-0.217
4	H	0.078
5	H	0.078
6	H	0.078
7	H	0.078

	x	y	z	Total
	0.000	0.000	-0.540	0.540
CHELPG
AIM
ESP

<r²>	56.370
(<r²>)^1/2	7.508

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)