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	hartrees
Energy at 0K	-569.100882
Energy at 298.15K
HF Energy	-569.100882
Nuclear repulsion energy	206.961972

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'	3280	3280	1.12	120.50	0.20	0.33
2	A'	3239	3239	0.03	112.63	0.25	0.40
3	A'	3233	3233	3.68	90.59	0.51	0.68
4	A'	1547	1547	27.20	3.10	0.04	0.08
5	A'	1450	1450	19.58	38.21	0.16	0.28
6	A'	1377	1377	3.50	2.72	0.74	0.85
7	A'	1269	1269	11.37	2.90	0.19	0.32
8	A'	1168	1168	6.10	5.70	0.41	0.58
9	A'	1078	1078	5.66	14.38	0.13	0.24
10	A'	900	900	5.62	7.31	0.06	0.11
11	A'	889	889	45.49	12.52	0.07	0.13
12	A'	783	783	0.56	2.97	0.74	0.85
13	A'	627	627	0.30	7.66	0.25	0.40
14	A"	929	929	0.52	0.32	0.75	0.86
15	A"	826	826	43.82	0.03	0.75	0.86
16	A"	745	745	24.22	0.14	0.75	0.86
17	A"	625	625	15.35	0.21	0.75	0.86
18	A"	482	482	0.02	0.44	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.169
C2	-1.190	-0.060
C3	1.209	-0.026
N4	-0.728	-1.269
C5	0.633	-1.255
H6	-2.240	0.184
H7	2.254	0.226
H8	1.172	-2.189

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7113	1.7007	2.5448	2.5058	2.4468	2.4437	3.5569
C2	1.7113		2.3996	1.2935	2.1792	1.0781	3.4561	3.1792
C3	1.7007	2.3996		2.3021	1.3576	3.4557	1.0748	2.1631
N4	2.5448	1.2935	2.3021		1.3611	2.0967	3.3363	2.1112
C5	2.5058	2.1792	1.3576	1.3611		3.2130	2.1963	1.0782
H6	2.4468	1.0781	3.4557	2.0967	3.2130		4.4943	4.1559
H7	2.4437	3.4561	1.0748	3.3363	2.1963	4.4943		2.6464
H8	3.5569	3.1792	2.1631	2.1112	1.0782	4.1559	2.6464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.045	S1	C2	H6	120.924
S1	C3	C5	109.529	S1	C3	H7	121.759
C2	S1	C3	89.381	C2	N4	C5	110.328
C3	C5	N4	115.717	C3	C5	H8	124.857
N4	C2	H6	124.031	N4	C5	H8	119.426
C5	C3	H7	128.712

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/6-311+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	-0.161
2	C	0.379
3	C	-0.107
4	N	-0.888
5	C	0.255
6	H	0.180
7	H	0.171
8	H	0.171

	x	y	z	Total
	1.024	1.275	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	9.449	-0.053	0.000
y	-0.053	10.175	0.000
z	0.000	0.000	5.786

<r²>	104.551
(<r²>)^1/2	10.225

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)