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	hartrees
Energy at 0K	-476.491359
Energy at 298.15K	-476.495752
HF Energy	-476.491359
Nuclear repulsion energy	100.313362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	3028	13.06
2	A₁	1462	1442	5.73
3	A₁	1134	1118	2.53
4	A₁	1017	1003	0.52
5	A₁	641	632	21.57
6	A₂	3152	3109	0.00
7	A₂	1155	1139	0.00
8	A₂	878	866	0.00
9	B₁	3166	3122	6.62
10	B₁	937	924	6.16
11	B₁	815	803	0.69
12	B₂	3070	3028	13.30
13	B₂	1436	1417	0.33
14	B₂	1034	1020	34.40
15	B₂	668	659	0.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.874
C2	0.000	0.745	-0.803
C3	0.000	-0.745	-0.803
H4	-0.922	1.264	-1.085
H5	0.922	1.264	-1.085
H6	0.922	-1.264	-1.085
H7	-0.922	-1.264	-1.085

	S1	C2	C3	H4	H5	H6	H7
S1		1.8347	1.8347	2.5065	2.5065	2.5065	2.5065
C2	1.8347		1.4894	1.0949	1.0949	2.2278	2.2278
C3	1.8347	1.4894		2.2278	2.2278	1.0949	1.0949
H4	2.5065	1.0949	2.2278		1.8439	3.1285	2.5273
H5	2.5065	1.0949	2.2278	1.8439		2.5273	3.1285
H6	2.5065	2.2278	1.0949	3.1285	2.5273		1.8439
H7	2.5065	2.2278	1.0949	2.5273	3.1285	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.053	S1	C2	H4	115.317
S1	C2	H5	115.317	S1	C3	C2	66.053
S1	C3	H6	115.317	S1	C3	H7	115.317
C2	S1	C3	47.895	C2	C3	H6	118.295
C2	C3	H7	118.295	C3	C2	H4	118.295
C3	C2	H5	118.295	H4	C2	H5	114.716
H6	C3	H7	114.716

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/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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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	0.001
2	C	-0.333
3	C	-0.333
4	H	0.166
5	H	0.166
6	H	0.166
7	H	0.166

	x	y	z	Total
	0.000	0.000	-2.084	2.084
CHELPG
AIM
ESP

<r²>	56.942
(<r²>)^1/2	7.546

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)