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	hartrees
Energy at 0K	-568.864123
Energy at 298.15K
HF Energy	-568.582020
Nuclear repulsion energy	205.595643

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'	3281	3281	1.15	127.92	0.19	0.32
2	A'	3246	3246	0.09	113.17	0.23	0.38
3	A'	3241	3241	3.27	90.13	0.53	0.69
4	A'	1508	1508	20.05	3.74	0.11	0.20
5	A'	1413	1413	19.61	28.73	0.16	0.28
6	A'	1363	1363	6.24	5.01	0.56	0.72
7	A'	1271	1271	11.32	2.87	0.22	0.35
8	A'	1158	1158	5.87	5.06	0.67	0.80
9	A'	1070	1070	6.90	13.16	0.15	0.26
10	A'	894	894	2.43	1.06	0.16	0.28
11	A'	879	879	50.61	14.71	0.10	0.19
12	A'	764	764	0.19	4.88	0.73	0.84
13	A'	620	620	0.65	9.63	0.31	0.48
14	A"	915	915	0.67	0.65	0.75	0.86
15	A"	813	813	49.25	0.06	0.75	0.86
16	A"	737	737	19.26	0.05	0.75	0.86
17	A"	623	623	15.78	0.29	0.75	0.86
18	A"	481	481	0.01	0.09	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.179
C2	-1.198	-0.062
C3	1.217	-0.027
N4	-0.732	-1.279
C5	0.637	-1.263
H6	-2.249	0.181
H7	2.263	0.224
H8	1.177	-2.197

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7254	1.7129	2.5649	2.5240	2.4605	2.4558	3.5750
C2	1.7254		2.4157	1.3033	2.1937	1.0781	3.4730	3.1934
C3	1.7129	2.4157		2.3169	1.3658	3.4719	1.0754	2.1706
N4	2.5649	1.3033	2.3169		1.3695	2.1052	3.3510	2.1178
C5	2.5240	2.1937	1.3658	1.3695		3.2271	2.2034	1.0782
H6	2.4605	1.0781	3.4719	2.1052	3.2271		4.5117	4.1697
H7	2.4558	3.4730	1.0754	3.3510	2.2034	4.5117		2.6535
H8	3.5750	3.1934	2.1706	2.1178	1.0782	4.1697	2.6535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.037	S1	C2	H6	120.975
S1	C3	C5	109.616	S1	C3	H7	121.780
C2	S1	C3	89.266	C2	N4	C5	110.296
C3	C5	N4	115.784	C3	C5	H8	124.867
N4	C2	H6	123.988	N4	C5	H8	119.349
C5	C3	H7	128.604

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP/Def2TZVPP

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	0.088
2	C	-0.016
3	C	-0.117
4	N	-0.253
5	C	-0.060
6	H	0.121
7	H	0.120
8	H	0.116

	x	y	z	Total
	1.014	1.286	0.000	1.638
CHELPG
AIM
ESP

	x	y	z
x	9.164	-0.070	0.000
y	-0.070	9.812	-0.000
z	0.000	-0.000	5.115

<r²>	105.881
(<r²>)^1/2	10.290

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)