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	hartrees
Energy at 0K	-568.942240
Energy at 298.15K
HF Energy	-568.942240
Nuclear repulsion energy	205.237223

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'	3313	3148	2.48	116.87	0.22	0.36
2	A'	3268	3106	1.18	137.78	0.21	0.35
3	A'	3266	3104	3.11	83.89	0.71	0.83
4	A'	1587	1509	31.26	0.86	0.09	0.17
5	A'	1494	1420	31.76	29.93	0.24	0.38
6	A'	1383	1314	4.36	3.00	0.64	0.78
7	A'	1275	1212	12.33	3.30	0.54	0.70
8	A'	1169	1111	6.08	7.77	0.71	0.83
9	A'	1086	1032	7.27	10.27	0.34	0.50
10	A'	902	858	1.33	1.39	0.24	0.39
11	A'	890	846	57.76	12.40	0.17	0.30
12	A'	778	739	0.74	5.96	0.74	0.85
13	A'	630	599	1.15	9.30	0.39	0.56
14	A"	930	884	0.01	1.83	0.75	0.86
15	A"	833	791	41.37	0.66	0.75	0.86
16	A"	752	714	24.65	3.75	0.75	0.86
17	A"	624	593	16.30	0.62	0.75	0.86
18	A"	479	455	0.01	0.80	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.198	-0.069
C3	1.218	-0.032
N4	-0.736	-1.280
C5	0.639	-1.263
H6	-2.252	0.178
H7	2.268	0.219
H8	1.179	-2.201

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7336	1.7211	2.5712	2.5290	2.4667	2.4651	3.5845
C2	1.7336		2.4165	1.2953	2.1905	1.0828	3.4780	3.1928
C3	1.7211	2.4165		2.3189	1.3609	3.4768	1.0794	2.1697
N4	2.5712	1.2953	2.3189		1.3752	2.1027	3.3574	2.1254
C5	2.5290	2.1905	1.3609	1.3752		3.2301	2.2025	1.0824
H6	2.4667	1.0828	3.4768	2.1027	3.2301		4.5206	4.1750
H7	2.4651	3.4780	1.0794	3.3574	2.2025	4.5206		2.6537
H8	3.5845	3.1928	2.1697	2.1254	1.0824	4.1750	2.6537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.419	S1	C2	H6	120.522
S1	C3	C5	109.733	S1	C3	H7	121.644
C2	S1	C3	88.767	C2	N4	C5	110.189
C3	C5	N4	115.891	C3	C5	H8	124.858
N4	C2	H6	124.058	N4	C5	H8	119.251
C5	C3	H7	128.623

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/6-31G**

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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Number	Element	Mulliken
1	S	0.272
2	C	-0.105
3	C	-0.354
4	N	-0.382
5	C	0.076
6	H	0.173
7	H	0.174
8	H	0.145

	x	y	z	Total
	0.981	1.149	0.000	1.510
CHELPG
AIM
ESP

	x	y	z
x	8.189	-0.149	0.000
y	-0.149	8.818	0.000
z	0.000	0.000	3.509

<r²>	105.798
(<r²>)^1/2	10.286

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)