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	hartrees
Energy at 0K	-23.779091
Energy at 298.15K	-23.783409
HF Energy	-23.779091
Nuclear repulsion energy	36.485678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3061	14.78
2	A₁	1499	1451	0.74
3	A₁	1140	1104	3.20
4	A₁	1060	1027	5.78
5	A₁	575	557	23.46
6	A₂	3253	3150	0.00
7	A₂	1198	1160	0.00
8	A₂	880	852	0.00
9	B₁	3273	3170	24.95
10	B₁	913	884	11.39
11	B₁	838	811	3.12
12	B₂	3153	3054	18.36
13	B₂	1470	1423	5.32
14	B₂	1077	1043	67.51
15	B₂	568	550	0.27

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.250
C2	0.000	0.751	-0.541
C3	0.000	-0.751	-0.541
H4	-0.923	1.278	-0.793
H5	0.923	1.278	-0.793
H6	0.923	-1.278	-0.793
H7	-0.923	-1.278	-0.793

	S1	C2	C3	H4	H5	H6	H7
S1		1.9422	1.9422	2.5803	2.5803	2.5803	2.5803
C2	1.9422		1.5020	1.0923	1.0923	2.2433	2.2433
C3	1.9422	1.5020		2.2433	2.2433	1.0923	1.0923
H4	2.5803	1.0923	2.2433		1.8462	3.1531	2.5561
H5	2.5803	1.0923	2.2433	1.8462		2.5561	3.1531
H6	2.5803	2.2433	1.0923	3.1531	2.5561		1.8462
H7	2.5803	2.2433	1.0923	2.5561	3.1531	1.8462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.252	S1	C2	H4	113.515
S1	C2	H5	113.515	S1	C3	C2	67.252
S1	C3	H6	113.515	S1	C3	H7	113.515
C2	S1	C3	45.497	C2	C3	H6	118.849
C2	C3	H7	118.849	C3	C2	H4	118.849
C3	C2	H5	118.849	H4	C2	H5	115.359
H6	C3	H7	115.359

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/CEP-31G

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	-0.070
2	C	-0.406
3	C	-0.406
4	H	0.221
5	H	0.221
6	H	0.221
7	H	0.221

	x	y	z	Total
	0.000	0.000	-2.640	2.640
CHELPG
AIM
ESP

<r²>	44.663
(<r²>)^1/2	6.683

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)