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	hartrees
Energy at 0K	-476.517695
Energy at 298.15K	-476.522069
HF Energy	-476.517695
Nuclear repulsion energy	100.015286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3040	17.12
2	A₁	1431	1422	2.42
3	A₁	1125	1118	1.42
4	A₁	996	990	0.73
5	A₁	633	629	21.64
6	A₂	3147	3128	0.00
7	A₂	1143	1136	0.00
8	A₂	864	859	0.00
9	B₁	3161	3142	4.11
10	B₁	918	912	3.85
11	B₁	801	796	0.48
12	B₂	3058	3040	12.19
13	B₂	1405	1397	0.89
14	B₂	1007	1001	21.42
15	B₂	655	651	0.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.877
C2	0.000	0.745	-0.808
C3	0.000	-0.745	-0.808
H4	-0.927	1.266	-1.081
H5	0.927	1.266	-1.081
H6	0.927	-1.266	-1.081
H7	-0.927	-1.266	-1.081

	S1	C2	C3	H4	H5	H6	H7
S1		1.8423	1.8423	2.5094	2.5094	2.5094	2.5094
C2	1.8423		1.4898	1.0983	1.0983	2.2314	2.2314
C3	1.8423	1.4898		2.2314	2.2314	1.0983	1.0983
H4	2.5094	1.0983	2.2314		1.8546	3.1388	2.5324
H5	2.5094	1.0983	2.2314	1.8546		2.5324	3.1388
H6	2.5094	2.2314	1.0983	3.1388	2.5324		1.8546
H7	2.5094	2.2314	1.0983	2.5324	3.1388	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.150	S1	C2	H4	114.796
S1	C2	H5	114.796	S1	C3	C2	66.150
S1	C3	H6	114.796	S1	C3	H7	114.796
C2	S1	C3	47.701	C2	C3	H6	118.335
C2	C3	H7	118.335	C3	C2	H4	118.335
C3	C2	H5	118.335	H4	C2	H5	115.198
H6	C3	H7	115.198

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.038
2	C	0.847
3	C	0.847
4	H	-0.433
5	H	-0.433
6	H	-0.433
7	H	-0.433

	x	y	z	Total
	0.000	0.000	-1.943	1.943
CHELPG
AIM
ESP

<r²>	57.550
(<r²>)^1/2	7.586

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)