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	hartrees
Energy at 0K	-476.768965
Energy at 298.15K	-476.773306
HF Energy	-476.768965
Nuclear repulsion energy	99.517349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3044	3032	17.63
2	A₁	1460	1455	5.31
3	A₁	1108	1104	3.91
4	A₁	1016	1012	0.14
5	A₁	589	587	24.92
6	A₂	3120	3108	0.00
7	A₂	1163	1158	0.00
8	A₂	873	870	0.00
9	B₁	3136	3123	10.78
10	B₁	925	922	10.71
11	B₁	821	818	0.42
12	B₂	3045	3033	17.59
13	B₂	1439	1433	0.71
14	B₂	1037	1033	42.57
15	B₂	609	606	0.29

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.887
C2	0.000	0.744	-0.819
C3	0.000	-0.744	-0.819
H4	-0.919	1.263	-1.091
H5	0.919	1.263	-1.091
H6	0.919	-1.263	-1.091
H7	-0.919	-1.263	-1.091

	S1	C2	C3	H4	H5	H6	H7
S1		1.8613	1.8613	2.5204	2.5204	2.5204	2.5204
C2	1.8613		1.4880	1.0902	1.0902	2.2244	2.2244
C3	1.8613	1.4880		2.2244	2.2244	1.0902	1.0902
H4	2.5204	1.0902	2.2244		1.8387	3.1247	2.5264
H5	2.5204	1.0902	2.2244	1.8387		2.5264	3.1247
H6	2.5204	2.2244	1.0902	3.1247	2.5264		1.8387
H7	2.5204	2.2244	1.0902	2.5264	3.1247	1.8387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.441	S1	C2	H4	114.754
S1	C2	H5	114.754	S1	C3	C2	66.441
S1	C3	H6	114.754	S1	C3	H7	114.754
C2	S1	C3	47.119	C2	C3	H6	118.442
C2	C3	H7	118.442	C3	C2	H4	118.442
C3	C2	H5	118.442	H4	C2	H5	114.975
H6	C3	H7	114.975

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: BLYP/6-311G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	-0.029
2	C	-0.300
3	C	-0.300
4	H	0.157
5	H	0.157
6	H	0.157
7	H	0.157

	x	y	z	Total
	0.000	0.000	-2.126	2.126
CHELPG
AIM
ESP

<r²>	58.192
(<r²>)^1/2	7.628

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)