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	hartrees
Energy at 0K	-475.564864
Energy at 298.15K	-475.569445
HF Energy	-475.564864
Nuclear repulsion energy	101.793581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	2981	16.83
2	A₁	1625	1472	5.59
3	A₁	1224	1108	3.40
4	A₁	1141	1033	0.00
5	A₁	670	606	46.69
6	A₂	3372	3053	0.00
7	A₂	1299	1176	0.00
8	A₂	973	881	0.00
9	B₁	3388	3068	5.37
10	B₁	1044	946	3.07
11	B₁	892	807	0.42
12	B₂	3285	2975	16.84
13	B₂	1592	1441	0.07
14	B₂	1199	1086	30.84
15	B₂	744	673	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
C2	0.000	0.737	-0.791
C3	0.000	-0.737	-0.791
H4	-0.906	1.245	-1.067
H5	0.906	1.245	-1.067
H6	0.906	-1.245	-1.067
H7	-0.906	-1.245	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8083	1.8083	2.4663	2.4663	2.4663	2.4663
C2	1.8083		1.4742	1.0745	1.0745	2.1967	2.1967
C3	1.8083	1.4742		2.1967	2.1967	1.0745	1.0745
H4	2.4663	1.0745	2.1967		1.8119	3.0795	2.4900
H5	2.4663	1.0745	2.1967	1.8119		2.4900	3.0795
H6	2.4663	2.1967	1.0745	3.0795	2.4900		1.8119
H7	2.4663	2.1967	1.0745	2.4900	3.0795	1.8119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.946	S1	C2	H4	115.257
S1	C2	H5	115.257	S1	C3	C2	65.946
S1	C3	H6	115.257	S1	C3	H7	115.257
C2	S1	C3	48.109	C2	C3	H6	118.211
C2	C3	H7	118.211	C3	C2	H4	118.211
C3	C2	H5	118.211	H4	C2	H5	114.945
H6	C3	H7	114.945

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/6-31G(2df,p)

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	-0.172
2	C	-0.266
3	C	-0.266
4	H	0.176
5	H	0.176
6	H	0.176
7	H	0.176

	x	y	z	Total
	0.000	0.000	-2.236	2.236
CHELPG
AIM
ESP

<r²>	55.901
(<r²>)^1/2	7.477

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)