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	hartrees
Energy at 0K	-476.552482
Energy at 298.15K	-476.556872
HF Energy	-476.552482
Nuclear repulsion energy	100.663667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	3017	17.39
2	A₁	1437	1421	2.67
3	A₁	1118	1106	1.10
4	A₁	1003	992	0.94
5	A₁	631	624	20.76
6	A₂	3129	3094	0.00
7	A₂	1152	1139	0.00
8	A₂	870	860	0.00
9	B₁	3143	3108	3.66
10	B₁	923	913	3.77
11	B₁	807	798	0.55
12	B₂	3052	3018	12.14
13	B₂	1418	1402	0.98
14	B₂	1028	1016	21.34
15	B₂	666	658	0.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.870
C2	0.000	0.743	-0.801
C3	0.000	-0.743	-0.801
H4	-0.920	1.259	-1.076
H5	0.920	1.259	-1.076
H6	0.920	-1.259	-1.076
H7	-0.920	-1.259	-1.076

	S1	C2	C3	H4	H5	H6	H7
S1		1.8288	1.8288	2.4940	2.4940	2.4940	2.4940
C2	1.8288		1.4855	1.0904	1.0904	2.2200	2.2200
C3	1.8288	1.4855		2.2200	2.2200	1.0904	1.0904
H4	2.4940	1.0904	2.2200		1.8407	3.1186	2.5173
H5	2.4940	1.0904	2.2200	1.8407		2.5173	3.1186
H6	2.4940	2.2200	1.0904	3.1186	2.5173		1.8407
H7	2.4940	2.2200	1.0904	2.5173	3.1186	1.8407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	66.037	S1	C2	H4	115.016
S1	C2	H5	115.016	S1	C3	C2	66.037
S1	C3	H6	115.016	S1	C3	H7	115.016
C2	S1	C3	47.926	C2	C3	H6	118.238
C2	C3	H7	118.238	C3	C2	H4	118.238
C3	C2	H5	118.238	H4	C2	H5	115.138
H6	C3	H7	115.138

All results from a given calculation for C₂H₄S (Thiirane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.027
2	C	-0.403
3	C	-0.403
4	H	0.208
5	H	0.208
6	H	0.208
7	H	0.208

	x	y	z	Total
	0.000	0.000	-1.886	1.886
CHELPG
AIM
ESP

<r²>	56.965
(<r²>)^1/2	7.548

All results from a given calculation for C2H4S (Thiirane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄S (Thiirane)