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	hartrees
Energy at 0K	-569.028648
Energy at 298.15K
HF Energy	-569.028648
Nuclear repulsion energy	205.780336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3140	1.17
2	A'	3223	3099	0.04
3	A'	3216	3092	3.99
4	A'	1532	1474	25.76
5	A'	1442	1386	21.84
6	A'	1363	1311	3.24
7	A'	1260	1212	12.12
8	A'	1158	1113	5.88
9	A'	1070	1029	6.63
10	A'	891	856	0.37
11	A'	878	844	55.08
12	A'	766	737	0.21
13	A'	621	597	0.64
14	A"	918	883	0.48
15	A"	814	783	45.63
16	A"	737	709	21.97
17	A"	624	600	16.64
18	A"	480	461	0.00

Atom	x (Å)	y (Å)
S1	0.000	1.179
C2	-1.198	-0.067
C3	1.216	-0.030
N4	-0.731	-1.276
C5	0.636	-1.260
H6	-2.250	0.178
H7	2.264	0.223
H8	1.176	-2.197

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7282	1.7151	2.5614	2.5210	2.4628	2.4576	3.5749
C2	1.7282		2.4143	1.2958	2.1876	1.0808	3.4736	3.1891
C3	1.7151	2.4143		2.3119	1.3606	3.4729	1.0775	2.1673
N4	2.5614	1.2958	2.3119		1.3668	2.1029	3.3488	2.1177
C5	2.5210	2.1876	1.3606	1.3668		3.2247	2.2024	1.0810
H6	2.4628	1.0808	3.4729	2.1029	3.2247		4.5144	4.1688
H7	2.4576	3.4736	1.0775	3.3488	2.2024	4.5144		2.6529
H8	3.5749	3.1891	2.1673	2.1177	1.0810	4.1688	2.6529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.028	S1	C2	H6	120.761
S1	C3	C5	109.561	S1	C3	H7	121.618
C2	S1	C3	89.043	C2	N4	C5	110.461
C3	C5	N4	115.908	C3	C5	H8	124.761
N4	C2	H6	124.212	N4	C5	H8	119.331
C5	C3	H7	128.822

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3PW91/cc-pVTZ

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	0.087
2	C	-0.063
3	C	-0.179
4	N	-0.176
5	C	-0.063
6	H	0.136
7	H	0.132
8	H	0.127

	x	y	z	Total
	0.959	1.163	0.000	1.508
CHELPG
AIM
ESP

	x	y	z
x	9.014	-0.103	0.000
y	-0.103	9.675	0.000
z	0.000	0.000	4.620

<r²>	105.380
(<r²>)^1/2	10.265

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)