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	hartrees
Energy at 0K	-568.797514
Energy at 298.15K	-568.792549
HF Energy	-569.047050
Nuclear repulsion energy	204.132442

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'	3284	3154	1.53	114.75	0.23	0.37
2	A'	3249	3120	1.04	107.16	0.30	0.46
3	A'	3238	3109	6.30	109.14	0.44	0.61
4	A'	1548	1486	27.45	1.34	0.11	0.20
5	A'	1460	1402	28.57	28.69	0.25	0.40
6	A'	1370	1316	3.06	3.21	0.61	0.76
7	A'	1278	1227	12.22	3.30	0.52	0.69
8	A'	1165	1118	5.13	7.82	0.74	0.85
9	A'	1076	1034	7.95	9.55	0.29	0.45
10	A'	887	852	4.51	0.79	0.27	0.43
11	A'	865	831	53.01	13.09	0.18	0.31
12	A'	745	716	0.40	5.96	0.74	0.85
13	A'	614	590	2.09	10.69	0.35	0.52
14	A"	902	866	0.05	1.62	0.75	0.86
15	A"	804	772	45.62	0.35	0.75	0.86
16	A"	730	701	14.79	3.27	0.75	0.86
17	A"	615	591	14.57	0.62	0.75	0.86
18	A"	472	453	0.00	0.78	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.193
C2	-1.206	-0.075
C3	1.225	-0.034
N4	-0.737	-1.287
C5	0.641	-1.268
H6	-2.262	0.169
H7	2.277	0.217
H8	1.180	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7499	1.7342	2.5872	2.5436	2.4834	2.4772	3.6010
C2	1.7499		2.4315	1.3000	2.1992	1.0838	3.4948	3.2014
C3	1.7342	2.4315		2.3275	1.3653	3.4933	1.0810	2.1751
N4	2.5872	1.3000	2.3275		1.3777	2.1087	3.3674	2.1269
C5	2.5436	2.1992	1.3653	1.3777		3.2394	2.2091	1.0841
H6	2.4834	1.0838	3.4933	2.1087	3.2394		4.5391	4.1836
H7	2.4772	3.4948	1.0810	3.3674	2.2091	4.5391		2.6619
H8	3.6010	3.2014	2.1751	2.1269	1.0841	4.1836	2.6619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.258	S1	C2	H6	120.594
S1	C3	C5	109.725	S1	C3	H7	121.525
C2	S1	C3	88.516	C2	N4	C5	110.397
C3	C5	N4	116.103	C3	C5	H8	124.855
N4	C2	H6	124.147	N4	C5	H8	119.041
C5	C3	H7	128.750

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: G3B3

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	0.248
2	C	-0.130
3	C	-0.349
4	N	-0.345
5	C	0.049
6	H	0.186
7	H	0.184
8	H	0.156

	x	y	z	Total
	0.950	1.049	0.000	1.415
CHELPG
AIM
ESP

<r²>	106.687
(<r²>)^1/2	10.329

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)