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	hartrees
Energy at 0K	-568.773812
Energy at 298.15K
HF Energy	-568.504272
Nuclear repulsion energy	205.049562

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'	3297	3148	1.69	110.35	0.22	0.35
2	A'	3262	3115	0.18	95.42	0.29	0.45
3	A'	3251	3105	3.56	99.38	0.45	0.62
4	A'	1518	1450	21.55	1.99	0.14	0.24
5	A'	1430	1366	22.86	22.63	0.24	0.39
6	A'	1362	1301	3.89	2.12	0.61	0.76
7	A'	1269	1212	13.16	2.88	0.48	0.64
8	A'	1163	1111	4.08	6.38	0.65	0.79
9	A'	1071	1022	6.60	10.50	0.20	0.34
10	A'	889	849	1.92	2.13	0.16	0.28
11	A'	876	836	56.11	13.04	0.12	0.21
12	A'	763	728	0.36	5.40	0.73	0.85
13	A'	617	589	0.90	9.53	0.32	0.48
14	A"	914	873	0.34	1.04	0.75	0.86
15	A"	817	780	39.78	0.22	0.75	0.86
16	A"	741	707	13.28	2.06	0.75	0.86
17	A"	621	593	13.18	0.51	0.75	0.86
18	A"	477	456	0.01	0.54	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.201	-0.067
C3	1.221	-0.029
N4	-0.734	-1.283
C5	0.638	-1.264
H6	-2.253	0.179
H7	2.268	0.226
H8	1.177	-2.201

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7338	1.7204	2.5738	2.5295	2.4668	2.4613	3.5832
C2	1.7338		2.4225	1.3035	2.1950	1.0802	3.4813	3.1957
C3	1.7204	2.4225		2.3230	1.3660	3.4803	1.0773	2.1726
N4	2.5738	1.3035	2.3230		1.3724	2.1089	3.3600	2.1200
C5	2.5295	2.1950	1.3660	1.3724		3.2317	2.2083	1.0807
H6	2.4668	1.0802	3.4803	2.1089	3.2317		4.5210	4.1753
H7	2.4613	3.4813	1.0773	3.3600	2.2083	4.5210		2.6608
H8	3.5832	3.1957	2.1726	2.1200	1.0807	4.1753	2.6608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.130	S1	C2	H6	120.700
S1	C3	C5	109.546	S1	C3	H7	121.515
C2	S1	C3	89.067	C2	N4	C5	110.203
C3	C5	N4	116.054	C3	C5	H8	124.829
N4	C2	H6	124.171	N4	C5	H8	119.117
C5	C3	H7	128.939

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP/6-31G(2df,p)

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	0.011
2	C	-0.071
3	C	-0.177
4	N	-0.176
5	C	-0.036
6	H	0.158
7	H	0.154
8	H	0.137

	x	y	z	Total
	0.962	1.029	0.000	1.409
CHELPG
AIM
ESP

	x	y	z
x	8.437	-0.151	-0.000
y	-0.151	9.115	0.001
z	-0.000	0.001	4.107

<r²>	105.880
(<r²>)^1/2	10.290

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)