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	hartrees
Energy at 0K	-471.414796
Energy at 298.15K	-471.419321
HF Energy	-471.414796
Nuclear repulsion energy	100.970733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3402	3402	0.36
2	A₁	1662	1662	2.26
3	A₁	1266	1266	0.16
4	A₁	1154	1154	0.05
5	A₁	835	835	5.79
6	A₂	3538	3538	0.00
7	A₂	1281	1281	0.00
8	A₂	985	985	0.00
9	B₁	3545	3545	0.85
10	B₁	1063	1063	0.00
11	B₁	911	911	0.12
12	B₂	3395	3395	1.55
13	B₂	1639	1639	0.01
14	B₂	1215	1215	16.87
15	B₂	870	870	0.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.858
C2	0.000	0.761	-0.775
C3	0.000	-0.761	-0.775
H4	-0.915	1.267	-1.107
H5	0.915	1.267	-1.107
H6	0.915	-1.267	-1.107
H7	-0.915	-1.267	-1.107

	S1	C2	C3	H4	H5	H6	H7
S1		1.8011	1.8011	2.5106	2.5106	2.5106	2.5106
C2	1.8011		1.5222	1.0971	1.0971	2.2498	2.2498
C3	1.8011	1.5222		2.2498	2.2498	1.0971	1.0971
H4	2.5106	1.0971	2.2498		1.8297	3.1259	2.5345
H5	2.5106	1.0971	2.2498	1.8297		2.5345	3.1259
H6	2.5106	2.2498	1.0971	3.1259	2.5345		1.8297
H7	2.5106	2.2498	1.0971	2.5345	3.1259	1.8297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.004	S1	C2	H4	118.002
S1	C2	H5	118.002	S1	C3	C2	65.004
S1	C3	H6	118.002	S1	C3	H7	118.002
C2	S1	C3	49.992	C2	C3	H6	117.475
C2	C3	H7	117.475	C3	C2	H4	117.475
C3	C2	H5	117.475	H4	C2	H5	113.002
H6	C3	H7	113.002

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/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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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	0.125
2	C	-0.230
3	C	-0.230
4	H	0.084
5	H	0.084
6	H	0.084
7	H	0.084

	x	y	z	Total
	0.000	0.000	-0.675	0.675
CHELPG
AIM
ESP

<r²>	55.102
(<r²>)^1/2	7.423

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)