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	hartrees
Energy at 0K	-475.553487
Energy at 298.15K	-475.558082
HF Energy	-475.553487
Nuclear repulsion energy	101.718164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3308	2986	15.62
2	A₁	1640	1481	5.38
3	A₁	1237	1116	5.31
4	A₁	1153	1040	0.07
5	A₁	680	614	48.47
6	A₂	3389	3059	0.00
7	A₂	1307	1180	0.00
8	A₂	990	893	0.00
9	B₁	3403	3072	7.73
10	B₁	1058	955	3.40
11	B₁	903	815	0.40
12	B₂	3301	2980	17.41
13	B₂	1603	1447	0.21
14	B₂	1211	1093	38.79
15	B₂	747	674	0.47

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.861
C2	0.000	0.736	-0.793
C3	0.000	-0.736	-0.793
H4	-0.906	1.245	-1.068
H5	0.906	1.245	-1.068
H6	0.906	-1.245	-1.068
H7	-0.906	-1.245	-1.068

	S1	C2	C3	H4	H5	H6	H7
S1		1.8106	1.8106	2.4686	2.4686	2.4686	2.4686
C2	1.8106		1.4728	1.0750	1.0750	2.1964	2.1964
C3	1.8106	1.4728		2.1964	2.1964	1.0750	1.0750
H4	2.4686	1.0750	2.1964		1.8120	3.0802	2.4909
H5	2.4686	1.0750	2.1964	1.8120		2.4909	3.0802
H6	2.4686	2.1964	1.0750	3.0802	2.4909		1.8120
H7	2.4686	2.1964	1.0750	2.4909	3.0802	1.8120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.001	S1	C2	H4	115.240
S1	C2	H5	115.240	S1	C3	C2	66.001
S1	C3	H6	115.240	S1	C3	H7	115.240
C2	S1	C3	47.998	C2	C3	H6	118.263
C2	C3	H7	118.263	C3	C2	H4	118.263
C3	C2	H5	118.263	H4	C2	H5	114.869
H6	C3	H7	114.869

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/6-31G**

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	-0.014
2	C	-0.334
3	C	-0.334
4	H	0.171
5	H	0.171
6	H	0.171
7	H	0.171

	x	y	z	Total
	0.000	0.000	-2.316	2.316
CHELPG
AIM
ESP

<r²>	56.057
(<r²>)^1/2	7.487

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)