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	hartrees
Energy at 0K	-476.532094
Energy at 298.15K	-476.536588
HF Energy	-476.532094
Nuclear repulsion energy	101.267717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3022	11.91
2	A₁	1526	1455	5.16
3	A₁	1181	1125	2.77
4	A₁	1064	1014	0.71
5	A₁	676	645	25.54
6	A₂	3253	3100	0.00
7	A₂	1205	1148	0.00
8	A₂	922	878	0.00
9	B₁	3266	3113	4.64
10	B₁	984	938	5.85
11	B₁	847	807	0.81
12	B₂	3169	3021	11.67
13	B₂	1496	1426	0.57
14	B₂	1093	1042	38.24
15	B₂	714	681	0.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.864
C2	0.000	0.740	-0.793
C3	0.000	-0.740	-0.793
H4	-0.915	1.254	-1.075
H5	0.915	1.254	-1.075
H6	0.915	-1.254	-1.075
H7	-0.915	-1.254	-1.075

	S1	C2	C3	H4	H5	H6	H7
S1		1.8143	1.8143	2.4841	2.4841	2.4841	2.4841
C2	1.8143		1.4799	1.0873	1.0873	2.2123	2.2123
C3	1.8143	1.4799		2.2123	2.2123	1.0873	1.0873
H4	2.4841	1.0873	2.2123		1.8308	3.1054	2.5084
H5	2.4841	1.0873	2.2123	1.8308		2.5084	3.1054
H6	2.4841	2.2123	1.0873	3.1054	2.5084		1.8308
H7	2.4841	2.2123	1.0873	2.5084	3.1054	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.930	S1	C2	H4	115.475
S1	C2	H5	115.475	S1	C3	C2	65.930
S1	C3	H6	115.475	S1	C3	H7	115.475
C2	S1	C3	48.139	C2	C3	H6	118.225
C2	C3	H7	118.225	C3	C2	H4	118.225
C3	C2	H5	118.225	H4	C2	H5	114.686
H6	C3	H7	114.686

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBE1PBE/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	0.011
2	C	-0.446
3	C	-0.446
4	H	0.220
5	H	0.220
6	H	0.220
7	H	0.220

	x	y	z	Total
	0.000	0.000	-2.126	2.126
CHELPG
AIM
ESP

<r²>	56.144
(<r²>)^1/2	7.493

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)