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	hartrees
Energy at 0K	-568.978508
Energy at 298.15K
HF Energy	-568.978508
Nuclear repulsion energy	204.911198

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'	3293	3293	2.83	127.02	0.21	0.34
2	A'	3250	3250	3.26	129.53	0.33	0.49
3	A'	3245	3245	0.00	99.40	0.41	0.58
4	A'	1578	1578	28.87	1.03	0.11	0.20
5	A'	1485	1485	28.25	32.23	0.21	0.35
6	A'	1368	1368	3.81	2.96	0.68	0.81
7	A'	1250	1250	13.82	2.24	0.47	0.64
8	A'	1157	1157	6.06	6.72	0.63	0.77
9	A'	1067	1067	6.58	10.72	0.29	0.46
10	A'	894	894	1.07	1.25	0.27	0.42
11	A'	887	887	54.27	11.92	0.17	0.29
12	A'	778	778	0.68	5.54	0.74	0.85
13	A'	628	628	0.87	9.15	0.39	0.56
14	A"	925	925	0.07	1.37	0.75	0.86
15	A"	824	824	41.48	0.34	0.75	0.86
16	A"	744	744	24.71	2.14	0.75	0.86
17	A"	623	623	16.24	0.85	0.75	0.86
18	A"	477	477	0.00	0.30	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.186
C2	-1.198	-0.069
C3	1.221	-0.031
N4	-0.737	-1.281
C5	0.637	-1.265
H6	-2.260	0.177
H7	2.278	0.219
H8	1.181	-2.208

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7349	1.7239	2.5749	2.5318	2.4750	2.4742	3.5931
C2	1.7349		2.4196	1.2974	2.1909	1.0900	3.4881	3.1997
C3	1.7239	2.4196		2.3229	1.3642	3.4874	1.0862	2.1767
N4	2.5749	1.2974	2.3229		1.3745	2.1091	3.3677	2.1302
C5	2.5318	2.1909	1.3642	1.3745		3.2366	2.2120	1.0887
H6	2.4750	1.0900	3.4874	2.1091	3.2366		4.5382	4.1872
H7	2.4742	3.4881	1.0862	3.3677	2.2120	4.5382		2.6633
H8	3.5931	3.1997	2.1767	2.1302	1.0887	4.1872	2.6633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.478	S1	C2	H6	120.638
S1	C3	C5	109.589	S1	C3	H7	121.739
C2	S1	C3	88.781	C2	N4	C5	110.127
C3	C5	N4	116.025	C3	C5	H8	124.708
N4	C2	H6	123.883	N4	C5	H8	119.266
C5	C3	H7	128.672

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/cc-pVDZ

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	0.154
2	C	-0.029
3	C	-0.182
4	N	-0.184
5	C	0.104
6	H	0.060
7	H	0.049
8	H	0.028

	x	y	z	Total
	0.898	1.163	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	8.428	-0.200	0.000
y	-0.200	8.855	0.000
z	0.000	0.000	3.385

<r²>	106.117
(<r²>)^1/2	10.301

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)