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	hartrees
Energy at 0K	-38.708227
Energy at 298.15K
HF Energy	-38.708227
Nuclear repulsion energy	75.420060

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'	3320	3320	5.25	112.15	0.25	0.40
2	A'	3298	3298	1.74	79.84	0.28	0.44
3	A'	3281	3281	7.53	74.03	0.58	0.73
4	A'	1540	1540	11.87	8.35	0.12	0.21
5	A'	1475	1475	61.29	35.74	0.22	0.36
6	A'	1348	1348	2.52	6.37	0.63	0.77
7	A'	1264	1264	17.83	1.87	0.54	0.70
8	A'	1158	1158	8.59	7.03	0.72	0.84
9	A'	1061	1061	9.38	9.49	0.32	0.48
10	A'	878	878	2.03	3.42	0.28	0.44
11	A'	836	836	60.40	20.38	0.21	0.34
12	A'	715	715	3.30	9.97	0.73	0.84
13	A'	607	607	6.20	18.63	0.36	0.53
14	A"	940	940	0.66	3.27	0.75	0.86
15	A"	845	845	63.12	0.73	0.75	0.86
16	A"	768	768	51.33	2.42	0.75	0.86
17	A"	615	615	18.51	3.72	0.75	0.86
18	A"	458	458	0.22	0.40	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.236
C2	-1.239	-0.094
C3	1.254	-0.048
N4	-0.750	-1.316
C5	0.660	-1.304
H6	-2.297	0.153
H7	2.308	0.204
H8	1.193	-2.250

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8179	1.7950	2.6603	2.6245	2.5395	2.5286	3.6847
C2	1.8179		2.4931	1.3158	2.2512	1.0862	3.5594	3.2499
C3	1.7950	2.4931		2.3716	1.3892	3.5562	1.0839	2.2025
N4	2.6603	1.3158	2.3716		1.4102	2.1324	3.4152	2.1564
C5	2.6245	2.2512	1.3892	1.4102		3.2956	2.2339	1.0860
H6	2.5395	1.0862	3.5562	2.1324	3.2956		4.6050	4.2368
H7	2.5286	3.5594	1.0839	3.4152	2.2339	4.6050		2.6950
H8	3.6847	3.2499	2.2025	2.1564	1.0860	4.2368	2.6950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.255	S1	C2	H6	119.837
S1	C3	C5	110.369	S1	C3	H7	120.872
C2	S1	C3	87.267	C2	N4	C5	111.301
C3	C5	N4	115.809	C3	C5	H8	125.255
N4	C2	H6	124.908	N4	C5	H8	118.936
C5	C3	H7	128.760

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: wB97X-D/CEP-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	0.215
2	C	-0.577
3	C	-0.335
4	N	0.215
5	C	-0.394
6	H	0.287
7	H	0.317
8	H	0.272

	x	y	z	Total
	1.187	1.093	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	8.343	0.066	0.000
y	0.066	9.316	0.000
z	0.000	0.000	3.063

<r²>	80.937
(<r²>)^1/2	8.997

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)