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	hartrees
Energy at 0K	-568.824755
Energy at 298.15K
HF Energy	-568.824755
Nuclear repulsion energy	206.128701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3275	3275	1.23	121.04	0.20	0.33
2	A'	3234	3234	0.13	112.89	0.24	0.39
3	A'	3227	3227	3.06	92.61	0.49	0.66
4	A'	1542	1542	27.05	3.93	0.04	0.08
5	A'	1450	1450	21.39	41.88	0.17	0.29
6	A'	1370	1370	2.97	2.71	0.72	0.84
7	A'	1264	1264	11.77	3.10	0.17	0.30
8	A'	1162	1162	6.05	5.40	0.41	0.59
9	A'	1073	1073	6.05	15.00	0.13	0.23
10	A'	896	896	0.48	3.27	0.09	0.17
11	A'	885	885	52.94	17.99	0.06	0.11
12	A'	774	774	0.28	2.80	0.73	0.85
13	A'	626	626	0.51	8.18	0.21	0.35
14	A"	927	927	0.61	0.37	0.75	0.86
15	A"	823	823	45.98	0.04	0.75	0.86
16	A"	743	743	23.74	0.14	0.75	0.86
17	A"	628	628	16.49	0.24	0.75	0.86
18	A"	483	483	0.01	0.45	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.176
C2	-1.196	-0.064
C3	1.215	-0.030
N4	-0.730	-1.272
C5	0.634	-1.259
H6	-2.249	0.180
H7	2.263	0.222
H8	1.174	-2.195

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7230	1.7119	2.5545	2.5162	2.4594	2.4556	3.5699
C2	1.7230		2.4117	1.2946	2.1859	1.0807	3.4708	3.1875
C3	1.7119	2.4117		2.3083	1.3596	3.4705	1.0773	2.1660
N4	2.5545	1.2946	2.3083		1.3645	2.1013	3.3452	2.1163
C5	2.5162	2.1859	1.3596	1.3645		3.2224	2.2013	1.0808
H6	2.4594	1.0807	3.4705	2.1013	3.2224		4.5118	4.1666
H7	2.4556	3.4708	1.0773	3.3452	2.2013	4.5118		2.6513
H8	3.5699	3.1875	2.1660	2.1163	1.0808	4.1666	2.6513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.937	S1	C2	H6	120.889
S1	C3	C5	109.475	S1	C3	H7	121.708
C2	S1	C3	89.194	C2	N4	C5	110.550
C3	C5	N4	115.845	C3	C5	H8	124.740
N4	C2	H6	124.174	N4	C5	H8	119.414
C5	C3	H7	128.817

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HSEh1PBE/daug-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	0.179
2	C	-0.717
3	C	-0.544
4	N	-1.226
5	C	-0.271
6	H	1.084
7	H	0.527
8	H	0.969

	x	y	z	Total
	1.003	1.221	0.000	1.580
CHELPG
AIM
ESP

	x	y	z
x	9.682	-0.052	0.000
y	-0.052	10.368	0.000
z	0.000	0.000	5.895

<r²>	105.317
(<r²>)^1/2	10.262

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)