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	hartrees
Energy at 0K	-569.058641
Energy at 298.15K
HF Energy	-569.058641
Nuclear repulsion energy	206.468665

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'	3275	3275	1.21	116.02	0.19	0.32
2	A'	3234	3234	0.49	119.07	0.21	0.35
3	A'	3231	3231	3.32	70.03	0.69	0.81
4	A'	1554	1554	27.17	3.23	0.03	0.06
5	A'	1452	1452	21.36	41.60	0.16	0.27
6	A'	1382	1382	4.46	3.64	0.68	0.81
7	A'	1278	1278	10.92	3.27	0.15	0.27
8	A'	1167	1167	6.40	4.90	0.55	0.71
9	A'	1082	1082	6.41	14.56	0.13	0.23
10	A'	904	904	2.47	0.56	0.36	0.53
11	A'	891	891	48.78	17.74	0.05	0.10
12	A'	780	780	0.42	3.25	0.74	0.85
13	A'	629	629	0.50	7.97	0.24	0.39
14	A"	941	941	0.28	0.44	0.75	0.86
15	A"	838	838	41.26	0.05	0.75	0.86
16	A"	752	752	28.42	0.18	0.75	0.86
17	A"	629	629	16.98	0.25	0.75	0.86
18	A"	484	484	0.00	0.46	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.172
C2	-1.193	-0.061
C3	1.213	-0.028
N4	-0.732	-1.270
C5	0.635	-1.257
H6	-2.245	0.182
H7	2.261	0.220
H8	1.173	-2.193

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7157	1.7070	2.5499	2.5112	2.4541	2.4531	3.5642
C2	1.7157		2.4064	1.2948	2.1852	1.0799	3.4650	3.1856
C3	1.7070	2.4064		2.3075	1.3576	3.4649	1.0764	2.1650
N4	2.5499	1.2948	2.3075		1.3672	2.0977	3.3427	2.1168
C5	2.5112	2.1852	1.3576	1.3672		3.2202	2.1958	1.0797
H6	2.4541	1.0799	3.4649	2.0977	3.2202		4.5061	4.1628
H7	2.4531	3.4650	1.0764	3.3427	2.1958	4.5061		2.6464
H8	3.5642	3.1856	2.1650	2.1168	1.0797	4.1628	2.6464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.067	S1	C2	H6	121.081
S1	C3	C5	109.525	S1	C3	H7	121.963
C2	S1	C3	89.349	C2	N4	C5	110.319
C3	C5	N4	115.740	C3	C5	H8	124.931
N4	C2	H6	123.852	N4	C5	H8	119.329
C5	C3	H7	128.512

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: wB97X-D/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	-0.132
2	C	0.339
3	C	-0.072
4	N	-0.817
5	C	0.209
6	H	0.164
7	H	0.155
8	H	0.154

	x	y	z	Total
	1.042	1.312	0.000	1.676
CHELPG
AIM
ESP

	x	y	z
x	9.429	-0.044	0.000
y	-0.044	10.174	0.000
z	0.000	0.000	5.860

<r²>	104.978
(<r²>)^1/2	10.246

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)