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	hartrees
Energy at 0K	-476.743483
Energy at 298.15K	-476.747875
HF Energy	-476.743483
Nuclear repulsion energy	100.686286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3073	17.42
2	A₁	1460	1460	6.44
3	A₁	1128	1128	1.90
4	A₁	1020	1020	0.02
5	A₁	622	622	22.78
6	A₂	3155	3155	0.00
7	A₂	1167	1167	0.00
8	A₂	880	880	0.00
9	B₁	3171	3171	9.02
10	B₁	937	937	4.32
11	B₁	816	816	0.27
12	B₂	3073	3073	19.11
13	B₂	1441	1441	0.00
14	B₂	1041	1041	24.75
15	B₂	668	668	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.870
C2	0.000	0.744	-0.800
C3	0.000	-0.744	-0.800
H4	-0.918	1.260	-1.077
H5	0.918	1.260	-1.077
H6	0.918	-1.260	-1.077
H7	-0.918	-1.260	-1.077

	S1	C2	C3	H4	H5	H6	H7
S1		1.8279	1.8279	2.4941	2.4941	2.4941	2.4941
C2	1.8279		1.4872	1.0893	1.0893	2.2213	2.2213
C3	1.8279	1.4872		2.2213	2.2213	1.0893	1.0893
H4	2.4941	1.0893	2.2213		1.8364	3.1181	2.5199
H5	2.4941	1.0893	2.2213	1.8364		2.5199	3.1181
H6	2.4941	2.2213	1.0893	3.1181	2.5199		1.8364
H7	2.4941	2.2213	1.0893	2.5199	3.1181	1.8364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.996	S1	C2	H4	115.160
S1	C2	H5	115.160	S1	C3	C2	65.996
S1	C3	H6	115.160	S1	C3	H7	115.160
C2	S1	C3	48.009	C2	C3	H6	118.298
C2	C3	H7	118.298	C3	C2	H4	118.298
C3	C2	H5	118.298	H4	C2	H5	114.911
H6	C3	H7	114.911

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B97D3/6-31G(2df,p)

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	-0.189
2	C	-0.201
3	C	-0.201
4	H	0.148
5	H	0.148
6	H	0.148
7	H	0.148

	x	y	z	Total
	0.000	0.000	-2.036	2.036
CHELPG
AIM
ESP

<r²>	56.506
(<r²>)^1/2	7.517

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)