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	hartrees
Energy at 0K	-23.796665
Energy at 298.15K	-23.801081
HF Energy	-23.796665
Nuclear repulsion energy	36.870902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3140	20.57
2	A₁	1516	1516	1.23
3	A₁	1154	1154	4.10
4	A₁	1078	1078	4.05
5	A₁	603	603	30.31
6	A₂	3242	3242	0.00
7	A₂	1215	1215	0.00
8	A₂	907	907	0.00
9	B₁	3259	3259	16.07
10	B₁	932	932	3.91
11	B₁	864	864	1.33
12	B₂	3129	3129	19.88
13	B₂	1487	1487	5.94
14	B₂	1106	1106	65.81
15	B₂	610	610	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.912
C2	0.000	0.747	-0.847
C3	0.000	-0.747	-0.847
H4	-0.918	1.266	-1.106
H5	0.918	1.266	-1.106
H6	0.918	-1.266	-1.106
H7	-0.918	-1.266	-1.106

	S1	C2	C3	H4	H5	H6	H7
S1		1.9108	1.9108	2.5523	2.5523	2.5523	2.5523
C2	1.9108		1.4947	1.0852	1.0852	2.2273	2.2273
C3	1.9108	1.4947		2.2273	2.2273	1.0852	1.0852
H4	2.5523	1.0852	2.2273		1.8352	3.1264	2.5311
H5	2.5523	1.0852	2.2273	1.8352		2.5311	3.1264
H6	2.5523	2.2273	1.0852	3.1264	2.5311		1.8352
H7	2.5523	2.2273	1.0852	2.5311	3.1264	1.8352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.976	S1	C2	H4	113.978
S1	C2	H5	113.978	S1	C3	C2	66.976
S1	C3	H6	113.978	S1	C3	H7	113.978
C2	S1	C3	46.047	C2	C3	H6	118.526
C2	C3	H7	118.526	C3	C2	H4	118.526
C3	C2	H5	118.526	H4	C2	H5	115.467
H6	C3	H7	115.467

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/CEP-121G

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	0.082
2	C	-0.464
3	C	-0.464
4	H	0.211
5	H	0.211
6	H	0.211
7	H	0.211

	x	y	z	Total
	0.000	0.000	-2.538	2.538
CHELPG
AIM
ESP

<r²>	45.455
(<r²>)^1/2	6.742

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)