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	hartrees
Energy at 0K	-569.021493
Energy at 298.15K
HF Energy	-569.021493
Nuclear repulsion energy	205.680996

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'	3306	3162	1.33	126.93	0.21	0.35
2	A'	3268	3126	0.11	115.54	0.27	0.42
3	A'	3263	3122	3.88	95.91	0.53	0.70
4	A'	1563	1496	32.67	2.33	0.01	0.02
5	A'	1479	1414	27.73	45.38	0.20	0.33
6	A'	1380	1320	2.78	3.30	0.73	0.85
7	A'	1274	1218	11.73	3.03	0.28	0.44
8	A'	1172	1121	8.05	6.13	0.54	0.70
9	A'	1084	1037	7.73	12.71	0.18	0.31
10	A'	897	858	3.46	5.17	0.09	0.16
11	A'	885	847	50.43	13.90	0.08	0.14
12	A'	772	739	0.30	4.60	0.74	0.85
13	A'	626	599	0.94	9.65	0.32	0.49
14	A"	913	874	0.33	0.54	0.75	0.86
15	A"	819	784	55.75	0.00	0.75	0.86
16	A"	736	704	25.64	0.03	0.75	0.86
17	A"	619	592	17.54	0.36	0.75	0.86
18	A"	474	454	0.04	0.69	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.181
C2	-1.195	-0.066
C3	1.216	-0.029
N4	-0.733	-1.278
C5	0.635	-1.262
H6	-2.248	0.178
H7	2.265	0.221
H8	1.176	-2.198

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7269	1.7150	2.5659	2.5241	2.4616	2.4595	3.5779
C2	1.7269		2.4105	1.2971	2.1861	1.0814	3.4714	3.1884
C3	1.7150	2.4105		2.3145	1.3628	3.4699	1.0787	2.1697
N4	2.5659	1.2971	2.3145		1.3682	2.1018	3.3519	2.1189
C5	2.5241	2.1861	1.3628	1.3682		3.2231	2.2037	1.0811
H6	2.4616	1.0814	3.4699	2.1018	3.2231		4.5131	4.1680
H7	2.4595	3.4714	1.0787	3.3519	2.2037	4.5131		2.6536
H8	3.5779	3.1884	2.1697	2.1189	1.0811	4.1680	2.6536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.366	S1	C2	H6	120.710
S1	C3	C5	109.663	S1	C3	H7	121.708
C2	S1	C3	88.910	C2	N4	C5	110.183
C3	C5	N4	115.879	C3	C5	H8	124.798
N4	C2	H6	123.925	N4	C5	H8	119.323
C5	C3	H7	128.630

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/6-31+G**

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	0.139
2	C	-0.161
3	C	-0.168
4	N	-0.141
5	C	-0.209
6	H	0.188
7	H	0.194
8	H	0.160

	x	y	z	Total
	1.043	1.320	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	9.013	0.049	0.000
y	0.049	9.789	0.000
z	0.000	0.000	5.198

<r²>	105.754
(<r²>)^1/2	10.284

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)