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	hartrees
Energy at 0K	-476.861368
Energy at 298.15K	-476.865823
HF Energy	-476.861368
Nuclear repulsion energy	101.286315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3118	17.98
2	A₁	1498	1498	4.21
3	A₁	1142	1142	1.28
4	A₁	1043	1043	0.54
5	A₁	643	643	23.89
6	A₂	3196	3196	0.00
7	A₂	1196	1196	0.00
8	A₂	899	899	0.00
9	B₁	3211	3211	7.33
10	B₁	958	958	3.53
11	B₁	826	826	0.36
12	B₂	3117	3117	17.07
13	B₂	1477	1477	0.26
14	B₂	1072	1072	24.27
15	B₂	693	693	0.29

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.863
C2	0.000	0.741	-0.794
C3	0.000	-0.741	-0.794
H4	-0.914	1.253	-1.069
H5	0.914	1.253	-1.069
H6	0.914	-1.253	-1.069
H7	-0.914	-1.253	-1.069

	S1	C2	C3	H4	H5	H6	H7
S1		1.8157	1.8157	2.4780	2.4780	2.4780	2.4780
C2	1.8157		1.4825	1.0831	1.0831	2.2111	2.2111
C3	1.8157	1.4825		2.2111	2.2111	1.0831	1.0831
H4	2.4780	1.0831	2.2111		1.8280	3.1022	2.5065
H5	2.4780	1.0831	2.2111	1.8280		2.5065	3.1022
H6	2.4780	2.2111	1.0831	3.1022	2.5065		1.8280
H7	2.4780	2.2111	1.0831	2.5065	3.1022	1.8280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	65.906	S1	C2	H4	115.130
S1	C2	H5	115.130	S1	C3	C2	65.906
S1	C3	H6	115.130	S1	C3	H7	115.130
C2	S1	C3	48.189	C2	C3	H6	118.209
C2	C3	H7	118.209	C3	C2	H4	118.209
C3	C2	H5	118.209	H4	C2	H5	115.105
H6	C3	H7	115.105

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: TPSSh/cc-pV(T+d)Z

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	-0.171
2	C	-0.126
3	C	-0.126
4	H	0.106
5	H	0.106
6	H	0.106
7	H	0.106

	x	y	z	Total
	0.000	0.000	-1.951	1.951
CHELPG
AIM
ESP

<r²>	56.214
(<r²>)^1/2	7.498

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: TPSSh/cc-pV(T+d)Z

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)