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	hartrees
Energy at 0K	-568.750704
Energy at 298.15K
HF Energy	-568.750704
Nuclear repulsion energy	204.674839

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'	3184	3158	0.63	135.53	0.20	0.34
2	A'	3149	3123	0.00	111.65	0.28	0.44
3	A'	3137	3111	3.10	110.33	0.45	0.62
4	A'	1466	1454	24.39	3.49	0.06	0.11
5	A'	1388	1376	17.57	33.86	0.18	0.30
6	A'	1316	1305	1.87	2.05	0.75	0.85
7	A'	1216	1206	11.51	2.77	0.29	0.44
8	A'	1126	1117	5.66	6.29	0.35	0.51
9	A'	1035	1027	5.83	14.47	0.13	0.22
10	A'	865	858	3.25	7.36	0.07	0.13
11	A'	847	840	48.24	14.69	0.07	0.14
12	A'	743	736	0.00	3.01	0.74	0.85
13	A'	601	596	0.79	8.98	0.21	0.35
14	A"	871	863	1.27	0.19	0.75	0.86
15	A"	770	764	53.43	0.02	0.75	0.86
16	A"	702	696	16.32	0.14	0.75	0.86
17	A"	604	599	13.78	0.15	0.75	0.86
18	A"	468	464	0.07	0.45	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.205	-0.066
C3	1.221	-0.025
N4	-0.733	-1.286
C5	0.639	-1.268
H6	-2.264	0.182
H7	2.274	0.236
H8	1.186	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7361	1.7181	2.5767	2.5339	2.4756	2.4643	3.5947
C2	1.7361		2.4260	1.3082	2.2009	1.0880	3.4922	3.2108
C3	1.7181	2.4260		2.3257	1.3727	3.4910	1.0852	2.1848
N4	2.5767	1.3082	2.3257		1.3720	2.1216	3.3705	2.1294
C5	2.5339	2.2009	1.3727	1.3720		3.2452	2.2216	1.0887
H6	2.4756	1.0880	3.4910	2.1216	3.2452		4.5387	4.1980
H7	2.4643	3.4922	1.0852	3.3705	2.2216	4.5387		2.6763
H8	3.5947	3.2108	2.1848	2.1294	1.0887	4.1980	2.6763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.919	S1	C2	H6	120.733
S1	C3	C5	109.631	S1	C3	H7	121.401
C2	S1	C3	89.226	C2	N4	C5	110.379
C3	C5	N4	115.846	C3	C5	H8	124.759
N4	C2	H6	124.348	N4	C5	H8	119.395
C5	C3	H7	128.968

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.163
2	C	0.385
3	C	-0.045
4	N	-0.848
5	C	0.267
6	H	0.142
7	H	0.130
8	H	0.131

	x	y	z	Total
	1.002	1.202	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	9.990	0.001	0.000
y	0.001	10.783	0.000
z	0.000	0.000	6.029

<r²>	106.644
(<r²>)^1/2	10.327

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)