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	hartrees
Energy at 0K	-476.581432
Energy at 298.15K	-476.585903
HF Energy	-476.438633
Nuclear repulsion energy	100.881368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3152	14.31
2	A₁	1518	1518	4.75
3	A₁	1159	1159	3.82
4	A₁	1068	1068	0.19
5	A₁	642	642	26.36
6	A₂	3235	3235	0.00
7	A₂	1206	1206	0.00
8	A₂	925	925	0.00
9	B₁	3249	3249	7.00
10	B₁	980	980	9.75
11	B₁	852	852	0.38
12	B₂	3149	3149	12.59
13	B₂	1491	1491	0.73
14	B₂	1100	1100	44.44
15	B₂	674	674	0.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.870
C2	0.000	0.741	-0.801
C3	0.000	-0.741	-0.801
H4	-0.914	1.250	-1.078
H5	0.914	1.250	-1.078
H6	0.914	-1.250	-1.078
H7	-0.914	-1.250	-1.078

	S1	C2	C3	H4	H5	H6	H7
S1		1.8278	1.8278	2.4886	2.4886	2.4886	2.4886
C2	1.8278		1.4810	1.0828	1.0828	2.2083	2.2083
C3	1.8278	1.4810		2.2083	2.2083	1.0828	1.0828
H4	2.4886	1.0828	2.2083		1.8287	3.0982	2.5009
H5	2.4886	1.0828	2.2083	1.8287		2.5009	3.0982
H6	2.4886	2.2083	1.0828	3.0982	2.5009		1.8287
H7	2.4886	2.2083	1.0828	2.5009	3.0982	1.8287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.100	S1	C2	H4	115.107
S1	C2	H5	115.107	S1	C3	C2	66.100
S1	C3	H6	115.107	S1	C3	H7	115.107
C2	S1	C3	47.799	C2	C3	H6	118.094
C2	C3	H7	118.094	C3	C2	H4	118.094
C3	C2	H5	118.094	H4	C2	H5	115.212
H6	C3	H7	115.212

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B2PLYP/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	-0.027
2	C	-0.303
3	C	-0.303
4	H	0.158
5	H	0.158
6	H	0.158
7	H	0.158

<r²>	56.909
(<r²>)^1/2	7.544

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)