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	hartrees
Energy at 0K	-476.841503
Energy at 298.15K	-476.845956
HF Energy	-476.841503
Nuclear repulsion energy	100.860796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3123	17.60
2	A₁	1507	1507	5.40
3	A₁	1150	1150	3.40
4	A₁	1049	1049	0.09
5	A₁	645	645	27.38
6	A₂	3204	3204	0.00
7	A₂	1195	1195	0.00
8	A₂	905	905	0.00
9	B₁	3219	3219	10.09
10	B₁	964	964	8.83
11	B₁	834	834	0.59
12	B₂	3121	3121	17.10
13	B₂	1482	1482	0.54
14	B₂	1074	1074	41.82
15	B₂	681	681	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.869
C2	0.000	0.741	-0.801
C3	0.000	-0.741	-0.801
H4	-0.916	1.254	-1.074
H5	0.916	1.254	-1.074
H6	0.916	-1.254	-1.074
H7	-0.916	-1.254	-1.074

	S1	C2	C3	H4	H5	H6	H7
S1		1.8274	1.8274	2.4874	2.4874	2.4874	2.4874
C2	1.8274		1.4823	1.0844	1.0844	2.2121	2.2121
C3	1.8274	1.4823		2.2121	2.2121	1.0844	1.0844
H4	2.4874	1.0844	2.2121		1.8313	3.1054	2.5080
H5	2.4874	1.0844	2.2121	1.8313		2.5080	3.1054
H6	2.4874	2.2121	1.0844	3.1054	2.5080		1.8313
H7	2.4874	2.2121	1.0844	2.5080	3.1054	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.073	S1	C2	H4	114.949
S1	C2	H5	114.949	S1	C3	C2	66.073
S1	C3	H6	114.949	S1	C3	H7	114.949
C2	S1	C3	47.854	C2	C3	H6	118.227
C2	C3	H7	118.227	C3	C2	H4	118.227
C3	C2	H5	118.227	H4	C2	H5	115.213
H6	C3	H7	115.213

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: TPSSh/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	-0.034
2	C	-0.321
3	C	-0.321
4	H	0.169
5	H	0.169
6	H	0.169
7	H	0.169

	x	y	z	Total
	0.000	0.000	-2.171	2.171
CHELPG
AIM
ESP

<r²>	56.754
(<r²>)^1/2	7.534

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)