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	hartrees
Energy at 0K	-566.128025
Energy at 298.15K
HF Energy	-566.128025
Nuclear repulsion energy	199.616890

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'	3313	3197	2.35	112.51	0.21	0.34
2	A'	3281	3166	1.48	91.97	0.27	0.42
3	A'	3267	3152	1.57	97.41	0.51	0.68
4	A'	1525	1471	19.87	1.16	0.11	0.19
5	A'	1467	1416	37.86	30.84	0.24	0.38
6	A'	1339	1292	9.07	5.68	0.52	0.69
7	A'	1239	1196	13.01	2.53	0.67	0.80
8	A'	1162	1121	5.15	9.35	0.68	0.81
9	A'	1024	988	2.02	4.96	0.36	0.53
10	A'	866	836	10.61	1.21	0.31	0.47
11	A'	798	770	55.91	12.05	0.28	0.44
12	A'	654	631	2.63	7.49	0.64	0.78
13	A'	550	530	19.75	15.68	0.34	0.50
14	A"	969	935	0.19	1.09	0.75	0.86
15	A"	825	796	73.08	0.34	0.75	0.86
16	A"	784	756	27.89	3.88	0.75	0.86
17	A"	621	600	14.75	1.69	0.75	0.86
18	A"	461	444	0.41	0.40	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.242
C2	-1.249	-0.121
C3	1.245	-0.060
N4	-0.739	-1.308
C5	0.666	-1.286
H6	-2.298	0.127
H7	2.293	0.185
H8	1.200	-2.223

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8481	1.8011	2.6543	2.6143	2.5539	2.5247	3.6668
C2	1.8481		2.4950	1.2924	2.2421	1.0773	3.5552	3.2278
C3	1.8011	2.4950		2.3438	1.3565	3.5477	1.0761	2.1640
N4	2.6543	1.2924	2.3438		1.4049	2.1185	3.3794	2.1438
C5	2.6143	2.2421	1.3565	1.4049		3.2833	2.1938	1.0783
H6	2.5539	1.0773	3.5477	2.1185	3.2833		4.5910	4.2136
H7	2.5247	3.5552	1.0761	3.3794	2.1938	4.5910		2.6450
H8	3.6668	3.2278	2.1640	2.1438	1.0783	4.2136	2.6450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.218	S1	C2	H6	119.258
S1	C3	C5	110.993	S1	C3	H7	120.577
C2	S1	C3	86.255	C2	N4	C5	112.388
C3	C5	N4	116.145	C3	C5	H8	125.055
N4	C2	H6	126.524	N4	C5	H8	118.799
C5	C3	H7	128.430

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYPultrafine/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	0.477
2	C	-0.226
3	C	-0.580
4	N	-0.446
5	C	0.059
6	H	0.250
7	H	0.239
8	H	0.226

	x	y	z	Total
	0.887	0.619	0.000	1.081
CHELPG
AIM
ESP

	x	y	z
x	7.887	-0.155	0.000
y	-0.155	8.614	0.000
z	0.000	0.000	2.559

<r²>	111.178
(<r²>)^1/2	10.544

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)