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	hartrees
Energy at 0K	-475.577504
Energy at 298.15K	-475.582069
HF Energy	-475.577504
Nuclear repulsion energy	101.136253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	2999	19.22
2	A₁	1614	1470	2.69
3	A₁	1222	1113	3.27
4	A₁	1130	1029	0.06
5	A₁	659	600	47.95
6	A₂	3377	3075	0.00
7	A₂	1291	1175	0.00
8	A₂	965	879	0.00
9	B₁	3393	3090	4.58
10	B₁	1032	940	2.11
11	B₁	885	806	0.63
12	B₂	3285	2992	14.63
13	B₂	1574	1434	0.61
14	B₂	1173	1069	27.42
15	B₂	719	655	0.13

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.868
C2	0.000	0.737	-0.801
C3	0.000	-0.737	-0.801
H4	-0.912	1.249	-1.070
H5	0.912	1.249	-1.070
H6	0.912	-1.249	-1.070
H7	-0.912	-1.249	-1.070

	S1	C2	C3	H4	H5	H6	H7
S1		1.8249	1.8249	2.4793	2.4793	2.4793	2.4793
C2	1.8249		1.4738	1.0799	1.0799	2.2016	2.2016
C3	1.8249	1.4738		2.2016	2.2016	1.0799	1.0799
H4	2.4793	1.0799	2.2016		1.8246	3.0930	2.4975
H5	2.4793	1.0799	2.2016	1.8246		2.4975	3.0930
H6	2.4793	2.2016	1.0799	3.0930	2.4975		1.8246
H7	2.4793	2.2016	1.0799	2.4975	3.0930	1.8246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.185	S1	C2	H4	114.751
S1	C2	H5	114.751	S1	C3	C2	66.185
S1	C3	H6	114.751	S1	C3	H7	114.751
C2	S1	C3	47.631	C2	C3	H6	118.294
C2	C3	H7	118.294	C3	C2	H4	118.294
C3	C2	H5	118.294	H4	C2	H5	115.291
H6	C3	H7	115.291

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HF/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	0.097
2	C	0.459
3	C	0.459
4	H	-0.253
5	H	-0.253
6	H	-0.253
7	H	-0.253

	x	y	z	Total
	0.000	0.000	-2.301	2.301
CHELPG
AIM
ESP

<r²>	56.659
(<r²>)^1/2	7.527

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)