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	hartrees
Energy at 0K	-476.613241
Energy at 298.15K	-476.617720
HF Energy	-476.613241
Nuclear repulsion energy	101.802228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3137	15.56
2	A₁	1491	1491	2.40
3	A₁	1160	1160	0.97
4	A₁	1045	1045	1.09
5	A₁	665	665	23.60
6	A₂	3217	3217	0.00
7	A₂	1191	1191	0.00
8	A₂	903	903	0.00
9	B₁	3232	3232	2.46
10	B₁	965	965	3.41
11	B₁	835	835	0.72
12	B₂	3135	3135	10.28
13	B₂	1465	1465	1.42
14	B₂	1079	1079	22.80
15	B₂	715	715	0.72

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.857
C2	0.000	0.738	-0.788
C3	0.000	-0.738	-0.788
H4	-0.913	1.249	-1.066
H5	0.913	1.249	-1.066
H6	0.913	-1.249	-1.066
H7	-0.913	-1.249	-1.066

	S1	C2	C3	H4	H5	H6	H7
S1		1.8030	1.8030	2.4686	2.4686	2.4686	2.4686
C2	1.8030		1.4768	1.0829	1.0829	2.2051	2.2051
C3	1.8030	1.4768		2.2051	2.2051	1.0829	1.0829
H4	2.4686	1.0829	2.2051		1.8266	3.0951	2.4987
H5	2.4686	1.0829	2.2051	1.8266		2.4987	3.0951
H6	2.4686	2.2051	1.0829	3.0951	2.4987		1.8266
H7	2.4686	2.2051	1.0829	2.4987	3.0951	1.8266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.825	S1	C2	H4	115.325
S1	C2	H5	115.325	S1	C3	C2	65.825
S1	C3	H6	115.325	S1	C3	H7	115.325
C2	S1	C3	48.350	C2	C3	H6	118.153
C2	C3	H7	118.153	C3	C2	H4	118.153
C3	C2	H5	118.153	H4	C2	H5	114.998
H6	C3	H7	114.998

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.230
2	C	-0.157
3	C	-0.157
4	H	0.136
5	H	0.136
6	H	0.136
7	H	0.136

	x	y	z	Total
	0.000	0.000	-1.896	1.896
CHELPG
AIM
ESP

<r²>	55.917
(<r²>)^1/2	7.478

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)