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	hartrees
Energy at 0K	-568.952647
Energy at 298.15K
HF Energy	-568.952647
Nuclear repulsion energy	205.563488

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'	3279	3152	1.47	110.59	0.22	0.37
2	A'	3238	3113	0.20	101.07	0.29	0.45
3	A'	3226	3102	4.54	103.69	0.44	0.61
4	A'	1537	1478	26.80	1.20	0.08	0.16
5	A'	1450	1394	20.91	25.10	0.24	0.39
6	A'	1364	1311	2.72	1.50	0.72	0.84
7	A'	1260	1211	13.10	2.70	0.48	0.65
8	A'	1164	1119	4.76	6.78	0.60	0.75
9	A'	1070	1029	6.56	10.79	0.23	0.37
10	A'	888	854	0.88	4.39	0.13	0.23
11	A'	877	843	56.41	10.91	0.11	0.21
12	A'	769	739	0.37	5.14	0.73	0.85
13	A'	620	596	0.61	9.05	0.32	0.48
14	A"	915	880	0.29	1.03	0.75	0.86
15	A"	816	785	39.81	0.22	0.75	0.86
16	A"	739	711	15.38	1.91	0.75	0.86
17	A"	623	599	13.62	0.54	0.75	0.86
18	A"	478	460	0.01	0.59	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.179
C2	-1.199	-0.066
C3	1.219	-0.028
N4	-0.733	-1.278
C5	0.636	-1.261
H6	-2.253	0.181
H7	2.268	0.228
H8	1.177	-2.200

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7281	1.7156	2.5641	2.5213	2.4645	2.4593	3.5777
C2	1.7281		2.4181	1.2989	2.1894	1.0829	3.4790	3.1931
C3	1.7156	2.4181		2.3177	1.3637	3.4786	1.0795	2.1719
N4	2.5641	1.2989	2.3177		1.3685	2.1073	3.3571	2.1200
C5	2.5213	2.1894	1.3637	1.3685		3.2287	2.2089	1.0835
H6	2.4645	1.0829	3.4786	2.1073	3.2287		4.5213	4.1749
H7	2.4593	3.4790	1.0795	3.3571	2.2089	4.5213		2.6613
H8	3.5777	3.1931	2.1719	2.1200	1.0835	4.1749	2.6613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.051	S1	C2	H6	120.764
S1	C3	C5	109.396	S1	C3	H7	121.571
C2	S1	C3	89.202	C2	N4	C5	110.303
C3	C5	N4	116.049	C3	C5	H8	124.732
N4	C2	H6	124.186	N4	C5	H8	119.219
C5	C3	H7	129.033

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3PW91/6-31G(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	0.024
2	C	-0.078
3	C	-0.201
4	N	-0.199
5	C	-0.032
6	H	0.170
7	H	0.167
8	H	0.149

	x	y	z	Total
	0.948	1.018	0.000	1.391
CHELPG
AIM
ESP

	x	y	z
x	8.496	-0.154	0.000
y	-0.154	9.157	0.000
z	0.000	0.000	4.157

<r²>	105.222
(<r²>)^1/2	10.258

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)