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	hartrees
Energy at 0K	-568.933599
Energy at 298.15K
HF Energy	-568.933599
Nuclear repulsion energy	204.852924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3152	1.40
2	A'	3259	3118	0.63
3	A'	3248	3107	5.78
4	A'	1555	1488	28.50
5	A'	1472	1409	26.63
6	A'	1378	1318	2.88
7	A'	1277	1222	11.69
8	A'	1171	1120	6.30
9	A'	1083	1036	7.91
10	A'	894	855	0.40
11	A'	879	841	56.92
12	A'	763	730	0.30
13	A'	622	595	1.27
14	A"	903	864	0.09
15	A"	807	772	51.83
16	A"	731	699	17.46
17	A"	618	592	15.22
18	A"	476	455	0.02

Atom	x (Å)	y (Å)
S1	0.000	1.187
C2	-1.201	-0.071
C3	1.221	-0.030
N4	-0.734	-1.284
C5	0.638	-1.265
H6	-2.257	0.174
H7	2.272	0.222
H8	1.179	-2.205

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7388	1.7238	2.5776	2.5335	2.4739	2.4685	3.5908
C2	1.7388		2.4215	1.2996	2.1921	1.0843	3.4851	3.1963
C3	1.7238	2.4215		2.3224	1.3654	3.4835	1.0815	2.1749
N4	2.5776	1.2996	2.3224		1.3722	2.1078	3.3627	2.1235
C5	2.5335	2.1921	1.3654	1.3722		3.2325	2.2099	1.0845
H6	2.4739	1.0843	3.4835	2.1078	3.2325		4.5294	4.1789
H7	2.4685	3.4851	1.0815	3.3627	2.2099	4.5294		2.6619
H8	3.5908	3.1963	2.1749	2.1235	1.0845	4.1789	2.6619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.308	S1	C2	H6	120.633
S1	C3	C5	109.649	S1	C3	H7	121.574
C2	S1	C3	88.749	C2	N4	C5	110.236
C3	C5	N4	116.058	C3	C5	H8	124.786
N4	C2	H6	124.059	N4	C5	H8	119.155
C5	C3	H7	128.777

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3PW91/6-31G*

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	0.282
2	C	-0.171
3	C	-0.404
4	N	-0.353
5	C	0.029
6	H	0.214
7	H	0.215
8	H	0.186

	x	y	z	Total
	0.971	1.088	0.000	1.458
CHELPG
AIM
ESP

	x	y	z
x	8.207	-0.120	0.000
y	-0.120	8.866	0.000
z	0.000	0.000	3.489

<r²>	105.969
(<r²>)^1/2	10.294

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)