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	hartrees
Energy at 0K	-23.790999
Energy at 298.15K	-23.795395
HF Energy	-23.790999
Nuclear repulsion energy	36.754459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3186	27.32
2	A₁	1521	1521	0.44
3	A₁	1159	1159	3.21
4	A₁	1082	1082	5.25
5	A₁	609	609	29.36
6	A₂	3281	3281	0.00
7	A₂	1213	1213	0.00
8	A₂	902	902	0.00
9	B₁	3298	3298	24.57
10	B₁	937	937	9.33
11	B₁	861	861	4.40
12	B₂	3177	3177	27.90
13	B₂	1488	1488	5.82
14	B₂	1114	1114	73.76
15	B₂	611	611	0.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.912
C2	0.000	0.751	-0.847
C3	0.000	-0.751	-0.847
H4	-0.921	1.273	-1.109
H5	0.921	1.273	-1.109
H6	0.921	-1.273	-1.109
H7	-0.921	-1.273	-1.109

	S1	C2	C3	H4	H5	H6	H7
S1		1.9127	1.9127	2.5598	2.5598	2.5598	2.5598
C2	1.9127		1.5019	1.0902	1.0902	2.2387	2.2387
C3	1.9127	1.5019		2.2387	2.2387	1.0902	1.0902
H4	2.5598	1.0902	2.2387		1.8412	3.1417	2.5457
H5	2.5598	1.0902	2.2387	1.8412		2.5457	3.1417
H6	2.5598	2.2387	1.0902	3.1417	2.5457		1.8412
H7	2.5598	2.2387	1.0902	2.5457	3.1417	1.8412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.882	S1	C2	H4	114.138
S1	C2	H5	114.138	S1	C3	C2	66.882
S1	C3	H6	114.138	S1	C3	H7	114.138
C2	S1	C3	46.235	C2	C3	H6	118.601
C2	C3	H7	118.601	C3	C2	H4	118.601
C3	C2	H5	118.601	H4	C2	H5	115.227
H6	C3	H7	115.227

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/CEP-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	-0.052
2	C	-0.406
3	C	-0.406
4	H	0.216
5	H	0.216
6	H	0.216
7	H	0.216

	x	y	z	Total
	0.000	0.000	-2.608	2.608
CHELPG
AIM
ESP

<r²>	45.588
(<r²>)^1/2	6.752

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)