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	hartrees
Energy at 0K	-568.986368
Energy at 298.15K
HF Energy	-568.986368
Nuclear repulsion energy	205.835648

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	1.71	109.09	0.21	0.35
2	A'	3252	3252	0.21	104.96	0.25	0.40
3	A'	3247	3247	4.94	90.90	0.53	0.69
4	A'	1564	1564	27.51	1.29	0.09	0.16
5	A'	1469	1469	23.95	27.44	0.24	0.38
6	A'	1380	1380	3.66	2.00	0.68	0.81
7	A'	1276	1276	12.80	2.69	0.43	0.60
8	A'	1172	1172	4.95	6.62	0.66	0.80
9	A'	1081	1081	6.76	10.45	0.24	0.39
10	A'	898	898	3.26	0.93	0.20	0.34
11	A'	885	885	54.47	13.41	0.12	0.21
12	A'	775	775	0.60	5.30	0.74	0.85
13	A'	625	625	0.69	8.86	0.32	0.49
14	A"	938	938	0.06	0.97	0.75	0.86
15	A"	838	838	35.26	0.27	0.75	0.86
16	A"	755	755	19.71	1.96	0.75	0.86
17	A"	628	628	15.01	0.59	0.75	0.86
18	A"	481	481	0.00	0.63	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.177
C2	-1.196	-0.064
C3	1.217	-0.030
N4	-0.734	-1.275
C5	0.637	-1.259
H6	-2.250	0.181
H7	2.266	0.222
H8	1.175	-2.197

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7242	1.7144	2.5603	2.5178	2.4608	2.4593	3.5732
C2	1.7242		2.4139	1.2963	2.1877	1.0818	3.4740	3.1894
C3	1.7144	2.4139		2.3151	1.3591	3.4737	1.0783	2.1677
N4	2.5603	1.2963	2.3151		1.3708	2.1021	3.3528	2.1200
C5	2.5178	2.1877	1.3591	1.3708		3.2257	2.2012	1.0819
H6	2.4608	1.0818	3.4737	2.1021	3.2257		4.5161	4.1696
H7	2.4593	3.4740	1.0783	3.3528	2.2012	4.5161		2.6532
H8	3.5732	3.1894	2.1677	2.1200	1.0819	4.1696	2.6532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.178	S1	C2	H6	120.836
S1	C3	C5	109.464	S1	C3	H7	121.760
C2	S1	C3	89.175	C2	N4	C5	110.186
C3	C5	N4	115.997	C3	C5	H8	124.862
N4	C2	H6	123.986	N4	C5	H8	119.141
C5	C3	H7	128.776

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.009
2	C	-0.068
3	C	-0.199
4	N	-0.207
5	C	-0.032
6	H	0.174
7	H	0.171
8	H	0.152

	x	y	z	Total
	0.971	1.062	0.000	1.438
CHELPG
AIM
ESP

	x	y	z
x	8.389	-0.151	0.000
y	-0.151	9.079	0.000
z	0.000	0.000	4.143

<r²>	105.019
(<r²>)^1/2	10.248

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)