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	hartrees
Energy at 0K	-569.069591
Energy at 298.15K
HF Energy	-569.069591
Nuclear repulsion energy	205.608679

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'	3287	3137	1.49	114.84	0.23	0.37
2	A'	3250	3102	0.44	105.86	0.27	0.43
3	A'	3244	3096	6.75	96.00	0.52	0.69
4	A'	1559	1487	30.52	1.39	0.08	0.15
5	A'	1469	1402	27.88	30.53	0.23	0.38
6	A'	1380	1317	3.46	2.99	0.65	0.79
7	A'	1278	1219	12.46	2.67	0.34	0.51
8	A'	1172	1118	7.52	5.60	0.67	0.80
9	A'	1085	1035	8.75	11.36	0.24	0.38
10	A'	899	858	0.56	1.64	0.26	0.41
11	A'	884	843	58.95	13.10	0.16	0.27
12	A'	768	733	0.16	5.30	0.73	0.84
13	A'	627	599	1.14	9.34	0.38	0.55
14	A"	908	867	0.40	0.87	0.75	0.86
15	A"	808	772	58.61	0.02	0.75	0.86
16	A"	731	698	23.77	0.62	0.75	0.86
17	A"	624	595	19.03	0.63	0.75	0.86
18	A"	479	457	0.07	0.27	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.196	-0.070
C3	1.216	-0.031
N4	-0.732	-1.277
C5	0.636	-1.261
H6	-2.250	0.174
H7	2.264	0.223
H8	1.174	-2.200

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7314	1.7184	2.5666	2.5253	2.4655	2.4595	3.5801
C2	1.7314		2.4123	1.2938	2.1850	1.0816	3.4725	3.1863
C3	1.7184	2.4123		2.3126	1.3602	3.4719	1.0785	2.1686
N4	2.5666	1.2938	2.3126		1.3676	2.0998	3.3509	2.1172
C5	2.5253	2.1850	1.3602	1.3676		3.2225	2.2035	1.0816
H6	2.4655	1.0816	3.4719	2.0998	3.2225		4.5143	4.1658
H7	2.4595	3.4725	1.0785	3.3509	2.2035	4.5143		2.6563
H8	3.5801	3.1863	2.1686	2.1172	1.0816	4.1658	2.6563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.312	S1	C2	H6	120.678
S1	C3	C5	109.680	S1	C3	H7	121.430
C2	S1	C3	88.733	C2	N4	C5	110.338
C3	C5	N4	115.937	C3	C5	H8	124.883
N4	C2	H6	124.010	N4	C5	H8	119.180
C5	C3	H7	128.890

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: mPW1PW91/6-311G*

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	0.283
2	C	-0.218
3	C	-0.481
4	N	-0.273
5	C	-0.038
6	H	0.249
7	H	0.253
8	H	0.226

	x	y	z	Total
	0.957	1.141	0.000	1.489
CHELPG
AIM
ESP

<r²>	105.635
(<r²>)^1/2	10.278

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)