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	hartrees
Energy at 0K	-476.688032
Energy at 298.15K	-476.692466
HF Energy	-476.688032
Nuclear repulsion energy	98.339312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3207	4.80
2	A₁	1544	1544	1.81
3	A₁	1171	1171	1.81
4	A₁	1099	1099	4.64
5	A₁	615	615	25.88
6	A₂	3297	3297	0.00
7	A₂	1239	1239	0.00
8	A₂	913	913	0.00
9	B₁	3314	3314	4.06
10	B₁	944	944	4.51
11	B₁	880	880	1.78
12	B₂	3201	3201	6.08
13	B₂	1519	1519	6.71
14	B₂	1136	1136	45.91
15	B₂	631	631	0.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.910
C2	0.000	0.739	-0.846
C3	0.000	-0.739	-0.846
H4	-0.915	1.259	-1.103
H5	0.915	1.259	-1.103
H6	0.915	-1.259	-1.103
H7	-0.915	-1.259	-1.103

	S1	C2	C3	H4	H5	H6	H7
S1		1.9048	1.9048	2.5445	2.5445	2.5445	2.5445
C2	1.9048		1.4782	1.0833	1.0833	2.2126	2.2126
C3	1.9048	1.4782		2.2126	2.2126	1.0833	1.0833
H4	2.5445	1.0833	2.2126		1.8298	3.1126	2.5180
H5	2.5445	1.0833	2.2126	1.8298		2.5180	3.1126
H6	2.5445	2.2126	1.0833	3.1126	2.5180		1.8298
H7	2.5445	2.2126	1.0833	2.5180	3.1126	1.8298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	67.169	S1	C2	H4	113.907
S1	C2	H5	113.907	S1	C3	C2	67.169
S1	C3	H6	113.907	S1	C3	H7	113.907
C2	S1	C3	45.663	C2	C3	H6	118.678
C2	C3	H7	118.678	C3	C2	H4	118.678
C3	C2	H5	118.678	H4	C2	H5	115.242
H6	C3	H7	115.242

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: wB97X-D/6-31G

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	0.093
2	C	-0.485
3	C	-0.485
4	H	0.219
5	H	0.219
6	H	0.219
7	H	0.219

	x	y	z	Total
	0.000	0.000	-2.557	2.557
CHELPG
AIM
ESP

<r²>	58.938
(<r²>)^1/2	7.677

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)