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	hartrees
Energy at 0K	-569.006842
Energy at 298.15K
HF Energy	-569.006842
Nuclear repulsion energy	205.493886

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'	3299	3299	1.62	110.28	0.22	0.37
2	A'	3260	3260	3.42	113.61	0.32	0.49
3	A'	3256	3256	1.08	81.24	0.47	0.64
4	A'	1574	1574	32.10	1.34	0.09	0.17
5	A'	1474	1474	33.16	30.37	0.21	0.35
6	A'	1379	1379	4.85	4.05	0.57	0.73
7	A'	1277	1277	13.27	2.83	0.35	0.52
8	A'	1167	1167	7.25	5.68	0.71	0.83
9	A'	1085	1085	8.22	11.14	0.25	0.40
10	A'	901	901	3.56	0.38	0.41	0.58
11	A'	885	885	57.96	14.48	0.16	0.28
12	A'	773	773	0.33	5.68	0.73	0.85
13	A'	630	630	1.19	9.09	0.40	0.57
14	A"	923	923	0.07	0.90	0.75	0.86
15	A"	824	824	52.52	0.06	0.75	0.86
16	A"	743	743	31.18	0.80	0.75	0.86
17	A"	624	624	19.90	0.66	0.75	0.86
18	A"	478	478	0.03	0.25	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.196	-0.069
C3	1.217	-0.033
N4	-0.735	-1.277
C5	0.638	-1.262
H6	-2.250	0.175
H7	2.266	0.219
H8	1.176	-2.200

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7315	1.7203	2.5672	2.5270	2.4654	2.4620	3.5816
C2	1.7315		2.4132	1.2925	2.1877	1.0818	3.4735	3.1883
C3	1.7203	2.4132		2.3147	1.3589	3.4731	1.0784	2.1678
N4	2.5672	1.2925	2.3147		1.3730	2.0981	3.3528	2.1220
C5	2.5270	2.1877	1.3589	1.3730		3.2256	2.2008	1.0812
H6	2.4654	1.0818	3.4731	2.0981	3.2256		4.5156	4.1683
H7	2.4620	3.4735	1.0784	3.3528	2.2008	4.5156		2.6537
H8	3.5816	3.1883	2.1678	2.1220	1.0812	4.1683	2.6537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.424	S1	C2	H6	120.643
S1	C3	C5	109.748	S1	C3	H7	121.506
C2	S1	C3	88.712	C2	N4	C5	110.283
C3	C5	N4	115.833	C3	C5	H8	124.959
N4	C2	H6	123.933	N4	C5	H8	119.208
C5	C3	H7	128.745

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/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	0.291
2	C	-0.223
3	C	-0.491
4	N	-0.288
5	C	-0.052
6	H	0.258
7	H	0.265
8	H	0.241

	x	y	z	Total
	0.969	1.202	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	8.332	-0.092	0.000
y	-0.092	9.181	0.000
z	0.000	0.000	3.719

<r²>	105.895
(<r²>)^1/2	10.291

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)