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	hartrees
Energy at 0K	-474.421646
Energy at 298.15K	-474.426095
HF Energy	-474.421646
Nuclear repulsion energy	100.529082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3034	7.94
2	A₁	1525	1463	3.35
3	A₁	1127	1081	0.02
4	A₁	1066	1022	6.53
5	A₁	624	598	21.33
6	A₂	3244	3112	0.00
7	A₂	1212	1163	0.00
8	A₂	904	867	0.00
9	B₁	3261	3129	3.01
10	B₁	979	940	5.93
11	B₁	869	833	2.38
12	B₂	3159	3031	7.78
13	B₂	1510	1448	3.69
14	B₂	1121	1076	46.20
15	B₂	677	650	0.52

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.871
C2	0.000	0.749	-0.800
C3	0.000	-0.749	-0.800
H4	-0.918	1.254	-1.084
H5	0.918	1.254	-1.084
H6	0.918	-1.254	-1.084
H7	-0.918	-1.254	-1.084

	S1	C2	C3	H4	H5	H6	H7
S1		1.8310	1.8310	2.4973	2.4973	2.4973	2.4973
C2	1.8310		1.4974	1.0855	1.0855	2.2214	2.2214
C3	1.8310	1.4974		2.2214	2.2214	1.0855	1.0855
H4	2.4973	1.0855	2.2214		1.8355	3.1083	2.5085
H5	2.4973	1.0855	2.2214	1.8355		2.5085	3.1083
H6	2.4973	2.2214	1.0855	3.1083	2.5085		1.8355
H7	2.4973	2.2214	1.0855	2.5085	3.1083	1.8355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.864	S1	C2	H4	115.403
S1	C2	H5	115.403	S1	C3	C2	65.864
S1	C3	H6	115.403	S1	C3	H7	115.403
C2	S1	C3	48.273	C2	C3	H6	117.755
C2	C3	H7	117.755	C3	C2	H4	117.755
C3	C2	H5	117.755	H4	C2	H5	115.442
H6	C3	H7	115.442

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: B3PW91/3-21G*

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	0.089
2	C	-0.564
3	C	-0.564
4	H	0.259
5	H	0.259
6	H	0.259
7	H	0.259

	x	y	z	Total
	0.000	0.000	-2.012	2.012
CHELPG
AIM
ESP

<r²>	56.854
(<r²>)^1/2	7.540

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)