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	hartrees
Energy at 0K	-476.562740
Energy at 298.15K	-476.567203
HF Energy	-476.562740
Nuclear repulsion energy	100.950781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3030	15.06
2	A₁	1482	1425	1.98
3	A₁	1166	1121	1.47
4	A₁	1035	995	0.82
5	A₁	665	640	25.17
6	A₂	3242	3118	0.00
7	A₂	1183	1137	0.00
8	A₂	895	860	0.00
9	B₁	3256	3131	2.39
10	B₁	955	918	3.16
11	B₁	827	795	0.69
12	B₂	3148	3027	10.10
13	B₂	1450	1394	1.29
14	B₂	1055	1014	22.54
15	B₂	698	671	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.867
C2	0.000	0.740	-0.799
C3	0.000	-0.740	-0.799
H4	-0.921	1.256	-1.072
H5	0.921	1.256	-1.072
H6	0.921	-1.256	-1.072
H7	-0.921	-1.256	-1.072

	S1	C2	C3	H4	H5	H6	H7
S1		1.8225	1.8225	2.4868	2.4868	2.4868	2.4868
C2	1.8225		1.4805	1.0904	1.0904	2.2154	2.2154
C3	1.8225	1.4805		2.2154	2.2154	1.0904	1.0904
H4	2.4868	1.0904	2.2154		1.8422	3.1150	2.5119
H5	2.4868	1.0904	2.2154	1.8422		2.5119	3.1150
H6	2.4868	2.2154	1.0904	3.1150	2.5119		1.8422
H7	2.4868	2.2154	1.0904	2.5119	3.1150	1.8422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.036	S1	C2	H4	114.902
S1	C2	H5	114.902	S1	C3	C2	66.036
S1	C3	H6	114.902	S1	C3	H7	114.902
C2	S1	C3	47.929	C2	C3	H6	118.226
C2	C3	H7	118.226	C3	C2	H4	118.226
C3	C2	H5	118.226	H4	C2	H5	115.282
H6	C3	H7	115.282

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBE1PBE/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	0.066
2	C	0.666
3	C	0.666
4	H	-0.349
5	H	-0.349
6	H	-0.349
7	H	-0.349

	x	y	z	Total
	0.000	0.000	-2.002	2.002
CHELPG
AIM
ESP

<r²>	56.637
(<r²>)^1/2	7.526

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)