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	hartrees
Energy at 0K	-476.596587
Energy at 298.15K	-476.601052
HF Energy	-476.596587
Nuclear repulsion energy	101.588472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3141	15.20
2	A₁	1489	1489	2.21
3	A₁	1160	1160	1.09
4	A₁	1042	1042	1.07
5	A₁	664	664	24.11
6	A₂	3222	3222	0.00
7	A₂	1192	1192	0.00
8	A₂	902	902	0.00
9	B₁	3236	3236	2.11
10	B₁	961	961	3.23
11	B₁	832	832	0.72
12	B₂	3140	3140	9.95
13	B₂	1463	1463	1.45
14	B₂	1075	1075	22.19
15	B₂	710	710	0.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.860
C2	0.000	0.738	-0.792
C3	0.000	-0.738	-0.792
H4	-0.914	1.249	-1.067
H5	0.914	1.249	-1.067
H6	0.914	-1.249	-1.067
H7	-0.914	-1.249	-1.067

	S1	C2	C3	H4	H5	H6	H7
S1		1.8093	1.8093	2.4720	2.4720	2.4720	2.4720
C2	1.8093		1.4765	1.0830	1.0830	2.2050	2.2050
C3	1.8093	1.4765		2.2050	2.2050	1.0830	1.0830
H4	2.4720	1.0830	2.2050		1.8284	3.0962	2.4987
H5	2.4720	1.0830	2.2050	1.8284		2.4987	3.0962
H6	2.4720	2.2050	1.0830	3.0962	2.4987		1.8284
H7	2.4720	2.2050	1.0830	2.4987	3.0962	1.8284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.919	S1	C2	H4	115.134
S1	C2	H5	115.134	S1	C3	C2	65.919
S1	C3	H6	115.134	S1	C3	H7	115.134
C2	S1	C3	48.161	C2	C3	H6	118.161
C2	C3	H7	118.161	C3	C2	H4	118.161
C3	C2	H5	118.161	H4	C2	H5	115.162
H6	C3	H7	115.162

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBE1PBE/daug-cc-pVTZ

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	-0.271
2	C	-0.551
3	C	-0.551
4	H	0.343
5	H	0.343
6	H	0.343
7	H	0.343

	x	y	z	Total
	0.000	0.000	-1.934	1.934
CHELPG
AIM
ESP

<r²>	56.073
(<r²>)^1/2	7.488

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)