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	hartrees
Energy at 0K	-569.011194
Energy at 298.15K
HF Energy	-569.011194
Nuclear repulsion energy	205.500405

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'	3294	3294	2.21	111.42	0.22	0.37
2	A'	3253	3253	2.95	114.67	0.33	0.50
3	A'	3248	3248	0.06	85.09	0.42	0.59
4	A'	1570	1570	31.57	1.37	0.11	0.20
5	A'	1471	1471	32.56	31.99	0.21	0.35
6	A'	1373	1373	4.58	3.91	0.59	0.74
7	A'	1269	1269	13.20	2.68	0.36	0.53
8	A'	1164	1164	7.16	5.87	0.70	0.82
9	A'	1081	1081	8.01	11.09	0.26	0.41
10	A'	900	900	2.88	0.47	0.37	0.54
11	A'	885	885	58.97	14.56	0.16	0.28
12	A'	773	773	0.34	5.67	0.73	0.84
13	A'	629	629	1.19	9.11	0.40	0.57
14	A"	929	929	0.08	0.82	0.75	0.86
15	A"	827	827	50.30	0.04	0.75	0.86
16	A"	746	746	31.06	0.70	0.75	0.86
17	A"	624	624	19.82	0.67	0.75	0.86
18	A"	478	478	0.01	0.24	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.196	-0.069
C3	1.217	-0.033
N4	-0.735	-1.277
C5	0.638	-1.262
H6	-2.249	0.177
H7	2.264	0.220
H8	1.177	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7318	1.7198	2.5669	2.5272	2.4638	2.4606	3.5810
C2	1.7318		2.4134	1.2927	2.1887	1.0814	3.4729	3.1890
C3	1.7198	2.4134		2.3142	1.3590	3.4724	1.0777	2.1670
N4	2.5669	1.2927	2.3142		1.3732	2.0996	3.3518	2.1226
C5	2.5272	2.1887	1.3590	1.3732		3.2268	2.2003	1.0806
H6	2.4638	1.0814	3.4724	2.0996	3.2268		4.5140	4.1698
H7	2.4606	3.4729	1.0777	3.3518	2.2003	4.5140		2.6525
H8	3.5810	3.1890	2.1670	2.1226	1.0806	4.1698	2.6525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.375	S1	C2	H6	120.517
S1	C3	C5	109.784	S1	C3	H7	121.475
C2	S1	C3	88.730	C2	N4	C5	110.332
C3	C5	N4	115.779	C3	C5	H8	124.927
N4	C2	H6	124.109	N4	C5	H8	119.294
C5	C3	H7	128.741

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	S	0.271
2	C	-0.119
3	C	-0.392
4	N	-0.297
5	C	0.048
6	H	0.168
7	H	0.174
8	H	0.146

	x	y	z	Total
	0.964	1.209	0.000	1.546
CHELPG
AIM
ESP

	x	y	z
x	8.372	-0.096	0.000
y	-0.096	9.216	0.000
z	0.000	0.000	3.784

<r²>	105.883
(<r²>)^1/2	10.290

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)