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	hartrees
Energy at 0K	-476.485940
Energy at 298.15K	-476.490334
HF Energy	-476.485940
Nuclear repulsion energy	100.274916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3029	13.95
2	A₁	1476	1454	6.14
3	A₁	1139	1123	2.63
4	A₁	1022	1008	0.53
5	A₁	642	633	21.86
6	A₂	3150	3105	0.00
7	A₂	1163	1146	0.00
8	A₂	886	874	0.00
9	B₁	3165	3119	7.68
10	B₁	945	931	6.68
11	B₁	819	807	0.64
12	B₂	3073	3029	14.35
13	B₂	1451	1430	0.26
14	B₂	1041	1026	36.35
15	B₂	668	659	0.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.874
C2	0.000	0.745	-0.803
C3	0.000	-0.745	-0.803
H4	-0.922	1.265	-1.087
H5	0.922	1.265	-1.087
H6	0.922	-1.265	-1.087
H7	-0.922	-1.265	-1.087

	S1	C2	C3	H4	H5	H6	H7
S1		1.8350	1.8350	2.5086	2.5086	2.5086	2.5086
C2	1.8350		1.4896	1.0959	1.0959	2.2291	2.2291
C3	1.8350	1.4896		2.2291	2.2291	1.0959	1.0959
H4	2.5086	1.0959	2.2291		1.8442	3.1304	2.5294
H5	2.5086	1.0959	2.2291	1.8442		2.5294	3.1304
H6	2.5086	2.2291	1.0959	3.1304	2.5294		1.8442
H7	2.5086	2.2291	1.0959	2.5294	3.1304	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.054	S1	C2	H4	115.399
S1	C2	H5	115.399	S1	C3	C2	66.054
S1	C3	H6	115.399	S1	C3	H7	115.399
C2	S1	C3	47.892	C2	C3	H6	118.322
C2	C3	H7	118.322	C3	C2	H4	118.322
C3	C2	H5	118.322	H4	C2	H5	114.587
H6	C3	H7	114.587

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/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	0.004
2	C	-0.408
3	C	-0.408
4	H	0.203
5	H	0.203
6	H	0.203
7	H	0.203

	x	y	z	Total
	0.000	0.000	-2.091	2.091
CHELPG
AIM
ESP

<r²>	56.980
(<r²>)^1/2	7.548

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)