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	hartrees
Energy at 0K	-569.110720
Energy at 298.15K
HF Energy	-569.110720
Nuclear repulsion energy	204.483035

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'	3257	3147	1.90	121.36	0.23	0.38
2	A'	3220	3112	0.91	111.96	0.28	0.44
3	A'	3213	3105	7.28	104.29	0.52	0.68
4	A'	1534	1482	28.89	1.63	0.07	0.13
5	A'	1441	1392	29.72	29.21	0.23	0.37
6	A'	1360	1314	3.81	4.12	0.56	0.72
7	A'	1270	1227	13.16	2.99	0.35	0.52
8	A'	1157	1118	6.26	5.59	0.74	0.85
9	A'	1071	1035	8.94	10.95	0.24	0.38
10	A'	887	857	6.30	0.33	0.48	0.65
11	A'	860	831	55.68	14.54	0.17	0.28
12	A'	739	714	0.11	5.60	0.74	0.85
13	A'	612	592	2.37	10.54	0.35	0.52
14	A"	897	867	0.34	0.95	0.75	0.86
15	A"	796	769	58.31	0.03	0.75	0.86
16	A"	723	699	21.02	0.91	0.75	0.86
17	A"	617	596	18.41	0.64	0.75	0.86
18	A"	472	456	0.05	0.22	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.192
C2	-1.204	-0.075
C3	1.222	-0.035
N4	-0.734	-1.283
C5	0.641	-1.267
H6	-2.259	0.167
H7	2.271	0.218
H8	1.178	-2.207

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7481	1.7320	2.5816	2.5409	2.4806	2.4712	3.5968
C2	1.7481		2.4272	1.2962	2.1964	1.0823	3.4882	3.1965
C3	1.7320	2.4272		2.3209	1.3623	3.4875	1.0792	2.1719
N4	2.5816	1.2962	2.3209		1.3750	2.1045	3.3600	2.1235
C5	2.5409	2.1964	1.3623	1.3750		3.2351	2.2060	1.0824
H6	2.4806	1.0823	3.4875	2.1045	3.2351		4.5309	4.1771
H7	2.4712	3.4882	1.0792	3.3600	2.2060	4.5309		2.6604
H8	3.5968	3.1965	2.1719	2.1235	1.0824	4.1771	2.6604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.190	S1	C2	H6	120.598
S1	C3	C5	109.821	S1	C3	H7	121.298
C2	S1	C3	88.442	C2	N4	C5	110.587
C3	C5	N4	115.960	C3	C5	H8	124.959
N4	C2	H6	124.212	N4	C5	H8	119.081
C5	C3	H7	128.880

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/6-311G*

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	0.268
2	C	-0.216
3	C	-0.448
4	N	-0.246
5	C	-0.050
6	H	0.237
7	H	0.240
8	H	0.215

	x	y	z	Total
	0.939	1.101	0.000	1.447
CHELPG
AIM
ESP

	x	y	z
x	8.540	-0.074	0.000
y	-0.074	9.415	0.000
z	0.000	0.000	3.731

<r²>	106.767
(<r²>)^1/2	10.333

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)