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	hartrees
Energy at 0K	-568.918184
Energy at 298.15K
HF Energy	-568.918184
Nuclear repulsion energy	201.115024

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'	3355	3176	1.96	138.77	0.20	0.33
2	A'	3338	3160	0.62	74.03	0.31	0.47
3	A'	3312	3135	2.30	100.85	0.48	0.65
4	A'	1561	1477	20.01	2.33	0.10	0.19
5	A'	1506	1425	45.28	32.59	0.27	0.43
6	A'	1364	1292	4.03	3.62	0.56	0.72
7	A'	1277	1209	13.91	2.72	0.60	0.75
8	A'	1177	1114	5.05	8.15	0.75	0.86
9	A'	1073	1016	6.60	7.97	0.30	0.46
10	A'	886	839	6.22	1.42	0.32	0.48
11	A'	837	792	55.55	14.35	0.22	0.36
12	A'	702	664	2.52	6.74	0.75	0.86
13	A'	604	572	8.58	15.75	0.33	0.49
14	A"	951	900	0.09	1.25	0.75	0.86
15	A"	831	786	70.84	0.29	0.75	0.86
16	A"	776	734	31.30	2.62	0.75	0.86
17	A"	627	594	18.60	0.82	0.75	0.86
18	A"	468	443	0.48	0.74	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.226
C2	-1.233	-0.097
C3	1.239	-0.058
N4	-0.737	-1.297
C5	0.655	-1.287
H6	-2.282	0.144
H7	2.285	0.195
H8	1.183	-2.227

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8085	1.7845	2.6287	2.5968	2.5254	2.5072	3.6500
C2	1.8085		2.4719	1.2982	2.2313	1.0766	3.5299	3.2200
C3	1.7845	2.4719		2.3324	1.3602	3.5266	1.0763	2.1696
N4	2.6287	1.2982	2.3324		1.3924	2.1127	3.3704	2.1329
C5	2.5968	2.2313	1.3602	1.3924		3.2670	2.2025	1.0780
H6	2.5254	1.0766	3.5266	2.1127	3.2670		4.5673	4.1980
H7	2.5072	3.5299	1.0763	3.3704	2.2025	4.5673		2.6609
H8	3.6500	3.2200	2.1696	2.1329	1.0780	4.1980	2.6609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.593	S1	C2	H6	120.009
S1	C3	C5	110.612	S1	C3	H7	120.386
C2	S1	C3	86.937	C2	N4	C5	112.010
C3	C5	N4	115.846	C3	C5	H8	125.306
N4	C2	H6	125.398	N4	C5	H8	118.848
C5	C3	H7	129.002

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: mPW1PW91/6-31G

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	0.444
2	C	-0.288
3	C	-0.537
4	N	-0.330
5	C	0.055
6	H	0.227
7	H	0.222
8	H	0.206

	x	y	z	Total
	1.086	0.888	0.000	1.403
CHELPG
AIM
ESP

	x	y	z
x	8.109	-0.084	0.000
y	-0.084	8.926	0.000
z	0.000	0.000	3.140

<r²>	109.709
(<r²>)^1/2	10.474

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)