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	hartrees
Energy at 0K	-474.389400
Energy at 298.15K	-474.393701
HF Energy	-474.389400
Nuclear repulsion energy	97.096500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3068	3.14
2	A₁	1526	1472	2.85
3	A₁	1114	1075	0.93
4	A₁	1061	1024	4.41
5	A₁	551	532	23.94
6	A₂	3266	3152	0.00
7	A₂	1225	1182	0.00
8	A₂	838	808	0.00
9	B₁	3286	3171	1.70
10	B₁	907	875	2.07
11	B₁	857	827	3.94
12	B₂	3178	3066	4.08
13	B₂	1506	1454	6.29
14	B₂	1084	1046	43.23
15	B₂	557	537	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.930
C2	0.000	0.741	-0.869
C3	0.000	-0.741	-0.869
H4	-0.920	1.257	-1.111
H5	0.920	1.257	-1.111
H6	0.920	-1.257	-1.111
H7	-0.920	-1.257	-1.111

	S1	C2	C3	H4	H5	H6	H7
S1		1.9449	1.9449	2.5676	2.5676	2.5676	2.5676
C2	1.9449		1.4813	1.0826	1.0826	2.2129	2.2129
C3	1.9449	1.4813		2.2129	2.2129	1.0826	1.0826
H4	2.5676	1.0826	2.2129		1.8400	3.1158	2.5145
H5	2.5676	1.0826	2.2129	1.8400		2.5145	3.1158
H6	2.5676	2.2129	1.0826	3.1158	2.5145		1.8400
H7	2.5676	2.2129	1.0826	2.5145	3.1158	1.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.617	S1	C2	H4	112.883
S1	C2	H5	112.883	S1	C3	C2	67.617
S1	C3	H6	112.883	S1	C3	H7	112.883
C2	S1	C3	44.767	C2	C3	H6	118.502
C2	C3	H7	118.502	C3	C2	H4	118.502
C3	C2	H5	118.502	H4	C2	H5	116.374
H6	C3	H7	116.374

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3LYP/3-21G

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	0.110
2	C	-0.553
3	C	-0.553
4	H	0.249
5	H	0.249
6	H	0.249
7	H	0.249

	x	y	z	Total
	0.000	0.000	-2.428	2.428
CHELPG
AIM
ESP	0.021	0.000	-2.489	2.489

<r²>	60.280
(<r²>)^1/2	7.764

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)