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	hartrees
Energy at 0K	-567.294388
Energy at 298.15K
HF Energy	-567.294388
Nuclear repulsion energy	206.332430

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'	3444	3109	3.51	110.60	0.20	0.33
2	A'	3405	3074	5.07	106.52	0.31	0.48
3	A'	3401	3070	4.47	86.14	0.48	0.65
4	A'	1735	1566	38.90	1.73	0.33	0.50
5	A'	1617	1459	35.75	40.85	0.19	0.32
6	A'	1489	1344	8.01	5.78	0.55	0.71
7	A'	1392	1257	13.29	2.73	0.33	0.50
8	A'	1244	1123	5.91	10.07	0.70	0.82
9	A'	1154	1042	13.48	9.99	0.37	0.54
10	A'	970	875	15.76	0.17	0.16	0.28
11	A'	927	837	44.64	11.17	0.21	0.35
12	A'	815	736	1.89	5.77	0.75	0.86
13	A'	670	605	1.60	8.32	0.37	0.54
14	A"	1049	947	0.33	1.82	0.75	0.86
15	A"	947	855	26.59	0.32	0.75	0.86
16	A"	834	753	35.55	2.80	0.75	0.86
17	A"	661	596	25.88	1.07	0.75	0.86
18	A"	503	454	0.35	1.36	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.180
C2	-1.192	-0.070
C3	1.218	-0.044
N4	-0.739	-1.262
C5	0.639	-1.254
H6	-2.239	0.166
H7	2.261	0.192
H8	1.163	-2.189

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7271	1.7263	2.5507	2.5160	2.4574	2.4671	3.5639
C2	1.7271		2.4098	1.2748	2.1801	1.0731	3.4630	3.1678
C3	1.7263	2.4098		2.3045	1.3414	3.4628	1.0697	2.1460
N4	2.5507	1.2748	2.3045		1.3776	2.0709	3.3337	2.1157
C5	2.5160	2.1801	1.3414	1.3776		3.2088	2.1735	1.0721
H6	2.4574	1.0731	3.4628	2.0709	3.2088		4.4998	4.1374
H7	2.4671	3.4630	1.0697	3.3337	2.1735	4.4998		2.6228
H8	3.5639	3.1678	2.1460	2.1157	1.0721	4.1374	2.6228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.533	S1	C2	H6	120.916
S1	C3	C5	109.568	S1	C3	H7	122.091
C2	S1	C3	88.504	C2	N4	C5	110.502
C3	C5	N4	115.892	C3	C5	H8	125.171
N4	C2	H6	123.550	N4	C5	H8	118.937
C5	C3	H7	128.341

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/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	0.270
2	C	-0.064
3	C	-0.390
4	N	-0.454
5	C	0.098
6	H	0.184
7	H	0.191
8	H	0.164

	x	y	z	Total
	0.966	1.061	0.000	1.434
CHELPG
AIM
ESP

	x	y	z
x	7.701	-0.078	0.000
y	-0.078	8.471	0.000
z	0.000	0.000	3.478

<r²>	105.232
(<r²>)^1/2	10.258

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)