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	hartrees
Energy at 0K	-568.779546
Energy at 298.15K
HF Energy	-568.541575
Nuclear repulsion energy	204.671105

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'	3280	3280	1.74	121.81	0.22	0.37
2	A'	3248	3248	0.52	105.83	0.28	0.44
3	A'	3242	3242	5.76	99.96	0.53	0.69
4	A'	1522	1522	22.73	2.28	0.09	0.17
5	A'	1433	1433	29.07	24.95	0.24	0.39
6	A'	1367	1367	6.26	4.73	0.52	0.68
7	A'	1278	1278	12.15	3.06	0.34	0.51
8	A'	1163	1163	6.54	5.06	0.72	0.84
9	A'	1077	1077	8.74	11.33	0.21	0.35
10	A'	895	895	2.72	1.03	0.29	0.44
11	A'	875	875	57.88	14.39	0.16	0.27
12	A'	755	755	0.10	5.62	0.73	0.84
13	A'	620	620	1.50	10.18	0.37	0.54
14	A"	883	883	0.73	0.93	0.75	0.86
15	A"	792	792	63.51	0.03	0.75	0.86
16	A"	717	717	18.02	0.88	0.75	0.86
17	A"	613	613	18.66	0.55	0.75	0.86
18	A"	470	470	0.15	0.20	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.189
C2	-1.201	-0.070
C3	1.220	-0.031
N4	-0.735	-1.286
C5	0.639	-1.268
H6	-2.254	0.174
H7	2.268	0.224
H8	1.179	-2.205

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7398	1.7252	2.5819	2.5385	2.4725	2.4653	3.5928
C2	1.7398		2.4214	1.3024	2.1958	1.0813	3.4818	3.1971
C3	1.7252	2.4214		2.3236	1.3666	3.4807	1.0787	2.1747
N4	2.5819	1.3024	2.3236		1.3745	2.1071	3.3616	2.1229
C5	2.5385	2.1958	1.3666	1.3745		3.2330	2.2086	1.0814
H6	2.4725	1.0813	3.4807	2.1071	3.2330		4.5232	4.1768
H7	2.4653	3.4818	1.0787	3.3616	2.2086	4.5232		2.6619
H8	3.5928	3.1971	2.1747	2.1229	1.0814	4.1768	2.6619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.387	S1	C2	H6	120.631
S1	C3	C5	109.836	S1	C3	H7	121.380
C2	S1	C3	88.666	C2	N4	C5	110.192
C3	C5	N4	115.919	C3	C5	H8	124.931
N4	C2	H6	123.983	N4	C5	H8	119.150
C5	C3	H7	128.784

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP/6-311G*

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	0.283
2	C	-0.227
3	C	-0.460
4	N	-0.248
5	C	-0.057
6	H	0.242
7	H	0.246
8	H	0.221

	x	y	z	Total
	0.967	1.172	0.000	1.519
CHELPG
AIM
ESP

	x	y	z
x	8.450	-0.076	0.000
y	-0.076	9.323	0.000
z	0.000	0.000	3.697

<r²>	106.675
(<r²>)^1/2	10.328

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)