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	hartrees
Energy at 0K	-471.373998
Energy at 298.15K	-471.378501
HF Energy	-471.373998
Nuclear repulsion energy	100.836165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3374	2986	0.06
2	A₁	1646	1457	2.58
3	A₁	1258	1114	0.15
4	A₁	1141	1010	0.12
5	A₁	821	726	5.44
6	A₂	3511	3107	0.00
7	A₂	1268	1122	0.00
8	A₂	979	866	0.00
9	B₁	3518	3114	1.60
10	B₁	1056	935	0.03
11	B₁	901	797	0.18
12	B₂	3369	2981	0.71
13	B₂	1626	1439	0.01
14	B₂	1197	1059	17.97
15	B₂	855	757	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.859
C2	0.000	0.761	-0.777
C3	0.000	-0.761	-0.777
H4	-0.916	1.269	-1.108
H5	0.916	1.269	-1.108
H6	0.916	-1.269	-1.108
H7	-0.916	-1.269	-1.108

	S1	C2	C3	H4	H5	H6	H7
S1		1.8044	1.8044	2.5137	2.5137	2.5137	2.5137
C2	1.8044		1.5217	1.0984	1.0984	2.2515	2.2515
C3	1.8044	1.5217		2.2515	2.2515	1.0984	1.0984
H4	2.5137	1.0984	2.2515		1.8312	3.1301	2.5385
H5	2.5137	1.0984	2.2515	1.8312		2.5385	3.1301
H6	2.5137	2.2515	1.0984	3.1301	2.5385		1.8312
H7	2.5137	2.2515	1.0984	2.5385	3.1301	1.8312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.061	S1	C2	H4	117.930
S1	C2	H5	117.930	S1	C3	C2	65.061
S1	C3	H6	117.930	S1	C3	H7	117.930
C2	S1	C3	49.878	C2	C3	H6	117.575
C2	C3	H7	117.575	C3	C2	H4	117.575
C3	C2	H5	117.575	H4	C2	H5	112.947
H6	C3	H7	112.947

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3PW91/STO-3G

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	0.116
2	C	-0.231
3	C	-0.231
4	H	0.087
5	H	0.087
6	H	0.087
7	H	0.087

	x	y	z	Total
	0.000	0.000	-0.696	0.696
CHELPG
AIM
ESP

<r²>	55.179
(<r²>)^1/2	7.428

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)