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	hartrees
Energy at 0K	-568.603243
Energy at 298.15K
HF Energy	-568.603243
Nuclear repulsion energy	201.123934

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'	3350	3203	2.05	137.78	0.20	0.33
2	A'	3333	3186	0.78	73.71	0.31	0.47
3	A'	3307	3161	2.12	100.47	0.48	0.65
4	A'	1560	1491	19.91	2.29	0.10	0.19
5	A'	1507	1440	44.88	32.47	0.27	0.43
6	A'	1362	1302	3.95	3.49	0.57	0.73
7	A'	1274	1217	13.66	2.70	0.61	0.76
8	A'	1175	1124	5.19	8.20	0.75	0.86
9	A'	1073	1026	6.61	8.14	0.30	0.46
10	A'	886	847	5.59	1.53	0.31	0.47
11	A'	839	802	56.13	14.27	0.21	0.35
12	A'	705	674	2.49	6.70	0.75	0.86
13	A'	606	579	8.22	15.60	0.33	0.50
14	A"	949	907	0.11	1.27	0.75	0.86
15	A"	830	793	71.38	0.30	0.75	0.86
16	A"	775	741	31.55	2.71	0.75	0.86
17	A"	628	600	18.60	0.81	0.75	0.86
18	A"	469	448	0.48	0.73	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.226
C2	-1.232	-0.097
C3	1.239	-0.057
N4	-0.737	-1.297
C5	0.655	-1.287
H6	-2.283	0.145
H7	2.286	0.196
H8	1.184	-2.228

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8074	1.7835	2.6285	2.5963	2.5254	2.5074	3.6507
C2	1.8074		2.4713	1.2989	2.2311	1.0779	3.5306	3.2214
C3	1.7835	2.4713		2.3328	1.3609	3.5273	1.0776	2.1712
N4	2.6285	1.2989	2.3328		1.3921	2.1142	3.3720	2.1341
C5	2.5963	2.2311	1.3609	1.3921		3.2680	2.2044	1.0794
H6	2.5254	1.0779	3.5273	2.1142	3.2680		4.5691	4.2007
H7	2.5074	3.5306	1.0776	3.3720	2.2044	4.5691		2.6629
H8	3.6507	3.2214	2.1712	2.1341	1.0794	4.2007	2.6629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.613	S1	C2	H6	120.013
S1	C3	C5	110.601	S1	C3	H7	120.397
C2	S1	C3	86.975	C2	N4	C5	111.966
C3	C5	N4	115.846	C3	C5	H8	125.280
N4	C2	H6	125.374	N4	C5	H8	118.874
C5	C3	H7	129.003

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBE1PBE/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	0.450
2	C	-0.292
3	C	-0.543
4	N	-0.330
5	C	0.055
6	H	0.229
7	H	0.224
8	H	0.207

	x	y	z	Total
	1.085	0.887	0.000	1.401
CHELPG
AIM
ESP

	x	y	z
x	8.124	-0.086	0.000
y	-0.086	8.932	0.000
z	0.000	0.000	3.143

<r²>	109.747
(<r²>)^1/2	10.476

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)