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	hartrees
Energy at 0K	-565.737531
Energy at 298.15K
HF Energy	-565.737531
Nuclear repulsion energy	198.625103

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'	3239	3210	2.01	120.18	0.21	0.34
2	A'	3212	3183	1.41	86.05	0.29	0.45
3	A'	3191	3162	1.30	102.68	0.48	0.65
4	A'	1467	1454	18.27	0.82	0.12	0.21
5	A'	1422	1409	32.65	28.71	0.25	0.40
6	A'	1295	1283	8.58	4.56	0.55	0.71
7	A'	1196	1186	11.31	2.44	0.74	0.85
8	A'	1128	1118	5.13	8.95	0.72	0.84
9	A'	1008	999	1.89	5.54	0.28	0.43
10	A'	839	831	5.18	2.81	0.30	0.46
11	A'	782	775	58.82	11.02	0.26	0.42
12	A'	646	640	2.55	7.28	0.65	0.79
13	A'	534	529	20.03	15.13	0.34	0.50
14	A"	914	906	0.01	1.10	0.75	0.86
15	A"	783	776	98.49	0.14	0.75	0.86
16	A"	745	738	13.88	3.75	0.75	0.86
17	A"	603	598	11.93	1.42	0.75	0.86
18	A"	451	447	0.19	0.34	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.248
C2	-1.253	-0.123
C3	1.247	-0.052
N4	-0.739	-1.322
C5	0.667	-1.292
H6	-2.310	0.128
H7	2.303	0.201
H8	1.214	-2.232

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8574	1.8012	2.6739	2.6262	2.5669	2.5296	3.6857
C2	1.8574		2.5016	1.3045	2.2486	1.0861	3.5709	3.2463
C3	1.8012	2.5016		2.3578	1.3694	3.5618	1.0854	2.1807
N4	2.6739	1.3045	2.3578		1.4067	2.1380	3.4018	2.1552
C5	2.6262	2.2486	1.3694	1.4067		3.2989	2.2146	1.0875
H6	2.5669	1.0861	3.5618	2.1380	3.2989		4.6133	4.2419
H7	2.5296	3.5709	1.0854	3.4018	2.2146	4.6133		2.6654
H8	3.6857	3.2463	2.1807	2.1552	1.0875	4.2419	2.6654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.344	S1	C2	H6	119.050
S1	C3	C5	111.120	S1	C3	H7	120.365
C2	S1	C3	86.263	C2	N4	C5	112.009
C3	C5	N4	116.263	C3	C5	H8	124.741
N4	C2	H6	126.606	N4	C5	H8	118.995
C5	C3	H7	128.515

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBEultrafine/3-21G

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	0.489
2	C	-0.257
3	C	-0.596
4	N	-0.420
5	C	0.038
6	H	0.261
7	H	0.249
8	H	0.237

	x	y	z	Total
	0.857	0.609	0.000	1.051
CHELPG
AIM
ESP

	x	y	z
x	8.105	-0.152	0.000
y	-0.152	8.868	0.000
z	0.000	0.000	2.624

<r²>	112.000
(<r²>)^1/2	10.583

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)