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	hartrees
Energy at 0K	-476.518319
Energy at 298.15K	-476.522694
HF Energy	-476.518319
Nuclear repulsion energy	100.023139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	3057	17.72
2	A₁	1428	1428	2.56
3	A₁	1125	1125	1.48
4	A₁	993	993	0.74
5	A₁	633	633	21.64
6	A₂	3146	3146	0.00
7	A₂	1142	1142	0.00
8	A₂	860	860	0.00
9	B₁	3160	3160	4.51
10	B₁	917	917	3.73
11	B₁	799	799	0.44
12	B₂	3057	3057	13.15
13	B₂	1403	1403	0.87
14	B₂	1009	1009	21.20
15	B₂	655	655	0.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.877
C2	0.000	0.745	-0.808
C3	0.000	-0.745	-0.808
H4	-0.927	1.266	-1.082
H5	0.927	1.266	-1.082
H6	0.927	-1.266	-1.082
H7	-0.927	-1.266	-1.082

	S1	C2	C3	H4	H5	H6	H7
S1		1.8423	1.8423	2.5092	2.5092	2.5092	2.5092
C2	1.8423		1.4897	1.0977	1.0977	2.2307	2.2307
C3	1.8423	1.4897		2.2307	2.2307	1.0977	1.0977
H4	2.5092	1.0977	2.2307		1.8537	3.1375	2.5313
H5	2.5092	1.0977	2.2307	1.8537		2.5313	3.1375
H6	2.5092	2.2307	1.0977	3.1375	2.5313		1.8537
H7	2.5092	2.2307	1.0977	2.5313	3.1375	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.153	S1	C2	H4	114.807
S1	C2	H5	114.807	S1	C3	C2	66.153
S1	C3	H6	114.807	S1	C3	H7	114.807
C2	S1	C3	47.695	C2	C3	H6	118.322
C2	C3	H7	118.322	C3	C2	H4	118.322
C3	C2	H5	118.322	H4	C2	H5	115.204
H6	C3	H7	115.204

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBE/daug-cc-pVDZ

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	-0.128
2	C	1.626
3	C	1.626
4	H	-0.781
5	H	-0.781
6	H	-0.781
7	H	-0.781

	x	y	z	Total
	0.000	0.000	-1.937	1.937
CHELPG
AIM
ESP

<r²>	57.542
(<r²>)^1/2	7.586

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)