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	hartrees
Energy at 0K	-476.590226
Energy at 298.15K	-476.594706
HF Energy	-476.590226
Nuclear repulsion energy	101.815764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3137	15.11
2	A₁	1490	1490	2.35
3	A₁	1161	1161	0.96
4	A₁	1045	1045	1.12
5	A₁	667	667	23.50
6	A₂	3218	3218	0.00
7	A₂	1190	1190	0.00
8	A₂	903	903	0.00
9	B₁	3233	3233	2.19
10	B₁	965	965	3.37
11	B₁	834	834	0.74
12	B₂	3135	3135	9.83
13	B₂	1464	1464	1.47
14	B₂	1078	1078	22.75
15	B₂	717	717	0.74

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.857
C2	0.000	0.739	-0.787
C3	0.000	-0.739	-0.787
H4	-0.914	1.249	-1.066
H5	0.914	1.249	-1.066
H6	0.914	-1.249	-1.066
H7	-0.914	-1.249	-1.066

	S1	C2	C3	H4	H5	H6	H7
S1		1.8024	1.8024	2.4683	2.4683	2.4683	2.4683
C2	1.8024		1.4771	1.0832	1.0832	2.2055	2.2055
C3	1.8024	1.4771		2.2055	2.2055	1.0832	1.0832
H4	2.4683	1.0832	2.2055		1.8274	3.0956	2.4987
H5	2.4683	1.0832	2.2055	1.8274		2.4987	3.0956
H6	2.4683	2.2055	1.0832	3.0956	2.4987		1.8274
H7	2.4683	2.2055	1.0832	2.4987	3.0956	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.810	S1	C2	H4	115.325
S1	C2	H5	115.325	S1	C3	C2	65.810
S1	C3	H6	115.325	S1	C3	H7	115.325
C2	S1	C3	48.380	C2	C3	H6	118.134
C2	C3	H7	118.134	C3	C2	H4	118.134
C3	C2	H5	118.134	H4	C2	H5	115.030
H6	C3	H7	115.030

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBE1PBE/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	-0.233
2	C	-0.142
3	C	-0.142
4	H	0.129
5	H	0.129
6	H	0.129
7	H	0.129

	x	y	z	Total
	0.000	0.000	-1.898	1.898
CHELPG
AIM
ESP

<r²>	55.895
(<r²>)^1/2	7.476

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)