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	hartrees
Energy at 0K	-476.528351
Energy at 298.15K	-476.532745
HF Energy	-476.528351
Nuclear repulsion energy	100.401144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	3021	20.07
2	A₁	1462	1447	4.83
3	A₁	1133	1121	3.16
4	A₁	1015	1005	0.40
5	A₁	634	628	23.34
6	A₂	3132	3099	0.00
7	A₂	1161	1149	0.00
8	A₂	885	876	0.00
9	B₁	3147	3114	11.60
10	B₁	942	932	12.19
11	B₁	822	814	0.65
12	B₂	3052	3021	19.18
13	B₂	1436	1421	1.03
14	B₂	1033	1022	46.66
15	B₂	658	651	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.874
C2	0.000	0.743	-0.804
C3	0.000	-0.743	-0.804
H4	-0.921	1.261	-1.082
H5	0.921	1.261	-1.082
H6	0.921	-1.261	-1.082
H7	-0.921	-1.261	-1.082

	S1	C2	C3	H4	H5	H6	H7
S1		1.8347	1.8347	2.5028	2.5028	2.5028	2.5028
C2	1.8347		1.4856	1.0928	1.0928	2.2231	2.2231
C3	1.8347	1.4856		2.2231	2.2231	1.0928	1.0928
H4	2.5028	1.0928	2.2231		1.8417	3.1235	2.5228
H5	2.5028	1.0928	2.2231	1.8417		2.5228	3.1235
H6	2.5028	2.2231	1.0928	3.1235	2.5228		1.8417
H7	2.5028	2.2231	1.0928	2.5228	3.1235	1.8417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.117	S1	C2	H4	115.143
S1	C2	H5	115.143	S1	C3	C2	66.117
S1	C3	H6	115.143	S1	C3	H7	115.143
C2	S1	C3	47.766	C2	C3	H6	118.328
C2	C3	H7	118.328	C3	C2	H4	118.328
C3	C2	H5	118.328	H4	C2	H5	114.838
H6	C3	H7	114.838

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBEultrafine/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	0.023
2	C	-0.526
3	C	-0.526
4	H	0.257
5	H	0.257
6	H	0.257
7	H	0.257

	x	y	z	Total
	0.000	0.000	-2.110	2.110
CHELPG
AIM
ESP

<r²>	57.271
(<r²>)^1/2	7.568

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)