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	hartrees
Energy at 0K	-567.343172
Energy at 298.15K
HF Energy	-567.343172
Nuclear repulsion energy	206.443643

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'	3432	3104	4.90	114.03	0.21	0.35
2	A'	3397	3072	5.18	101.40	0.35	0.52
3	A'	3393	3068	7.24	84.98	0.49	0.66
4	A'	1721	1556	40.94	2.24	0.28	0.44
5	A'	1597	1444	37.81	41.48	0.15	0.27
6	A'	1484	1342	8.54	6.75	0.51	0.67
7	A'	1391	1258	14.51	2.82	0.22	0.36
8	A'	1240	1121	6.75	8.62	0.65	0.79
9	A'	1149	1040	14.05	11.28	0.34	0.51
10	A'	966	874	15.75	0.24	0.06	0.12
11	A'	920	832	47.92	11.13	0.21	0.35
12	A'	808	730	1.25	5.29	0.75	0.86
13	A'	667	603	1.94	8.01	0.38	0.55
14	A"	1037	938	0.01	1.62	0.75	0.86
15	A"	935	846	31.72	0.01	0.75	0.86
16	A"	821	742	41.48	0.77	0.75	0.86
17	A"	659	596	29.05	1.12	0.75	0.86
18	A"	501	453	0.21	0.55	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.180
C2	-1.191	-0.071
C3	1.217	-0.045
N4	-0.738	-1.260
C5	0.638	-1.254
H6	-2.237	0.165
H7	2.260	0.193
H8	1.159	-2.190

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7266	1.7265	2.5492	2.5157	2.4568	2.4656	3.5638
C2	1.7266		2.4079	1.2725	2.1778	1.0728	3.4604	3.1645
C3	1.7265	2.4079		2.3025	1.3407	3.4608	1.0694	2.1464
N4	2.5492	1.2725	2.3025		1.3763	2.0681	3.3319	2.1132
C5	2.5157	2.1778	1.3407	1.3763		3.2061	2.1736	1.0718
H6	2.4568	1.0728	3.4608	2.0681	3.2061		4.4971	4.1330
H7	2.4656	3.4604	1.0694	3.3319	2.1736	4.4971		2.6255
H8	3.5638	3.1645	2.1464	2.1132	1.0718	4.1330	2.6255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.589	S1	C2	H6	120.918
S1	C3	C5	109.573	S1	C3	H7	121.967
C2	S1	C3	88.424	C2	N4	C5	110.550
C3	C5	N4	115.865	C3	C5	H8	125.302
N4	C2	H6	123.494	N4	C5	H8	118.832
C5	C3	H7	128.461

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/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	0.248
2	C	-0.149
3	C	-0.479
4	N	-0.348
5	C	-0.022
6	H	0.252
7	H	0.260
8	H	0.237

	x	y	z	Total
	0.931	1.054	0.000	1.407
CHELPG
AIM
ESP

	x	y	z
x	7.840	-0.051	0.000
y	-0.051	8.821	0.000
z	0.000	0.000	3.642

<r²>	105.345
(<r²>)^1/2	10.264

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)