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	hartrees
Energy at 0K	-476.534517
Energy at 298.15K	-476.538911
HF Energy	-476.534517
Nuclear repulsion energy	100.424977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	3028	16.85
2	A₁	1448	1435	4.69
3	A₁	1128	1118	2.98
4	A₁	1011	1002	0.37
5	A₁	635	629	23.08
6	A₂	3135	3106	0.00
7	A₂	1150	1139	0.00
8	A₂	876	868	0.00
9	B₁	3150	3121	7.76
10	B₁	932	924	10.65
11	B₁	815	808	0.68
12	B₂	3055	3028	14.92
13	B₂	1422	1409	1.20
14	B₂	1031	1022	43.35
15	B₂	660	654	0.46

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.873
C2	0.000	0.743	-0.804
C3	0.000	-0.743	-0.804
H4	-0.921	1.260	-1.081
H5	0.921	1.260	-1.081
H6	0.921	-1.260	-1.081
H7	-0.921	-1.260	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8342	1.8342	2.5013	2.5013	2.5013	2.5013
C2	1.8342		1.4863	1.0923	1.0923	2.2224	2.2224
C3	1.8342	1.4863		2.2224	2.2224	1.0923	1.0923
H4	2.5013	1.0923	2.2224		1.8428	3.1220	2.5201
H5	2.5013	1.0923	2.2224	1.8428		2.5201	3.1220
H6	2.5013	2.2224	1.0923	3.1220	2.5201		1.8428
H7	2.5013	2.2224	1.0923	2.5201	3.1220	1.8428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.098	S1	C2	H4	115.086
S1	C2	H5	115.086	S1	C3	C2	66.098
S1	C3	H6	115.086	S1	C3	H7	115.086
C2	S1	C3	47.804	C2	C3	H6	118.243
C2	C3	H7	118.243	C3	C2	H4	118.243
C3	C2	H5	118.243	H4	C2	H5	115.029
H6	C3	H7	115.029

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/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	-0.009
2	C	-0.347
3	C	-0.347
4	H	0.176
5	H	0.176
6	H	0.176
7	H	0.176

	x	y	z	Total
	0.000	0.000	-2.082	2.082
CHELPG
AIM
ESP

<r²>	57.237
(<r²>)^1/2	7.566

All results from a given calculation for C2H4S (Thiirane)

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

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)