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	hartrees
Energy at 0K	-562.490284
Energy at 298.15K
HF Energy	-562.490284
Nuclear repulsion energy	199.336502

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'	3429	3429	7.23	75.64	0.19	0.32
2	A'	3392	3392	6.85	56.78	0.54	0.70
3	A'	3385	3385	7.29	52.16	0.39	0.56
4	A'	1567	1567	1.21	9.14	0.31	0.47
5	A'	1483	1483	7.88	6.31	0.25	0.40
6	A'	1360	1360	15.79	7.82	0.43	0.60
7	A'	1277	1277	4.46	6.63	0.59	0.74
8	A'	1154	1154	1.92	12.35	0.72	0.84
9	A'	1047	1047	0.54	5.08	0.19	0.32
10	A'	926	926	11.82	12.40	0.16	0.28
11	A'	907	907	10.83	0.20	0.61	0.76
12	A'	788	788	1.23	4.37	0.72	0.84
13	A'	655	655	0.35	6.84	0.43	0.60
14	A"	892	892	0.01	0.74	0.75	0.86
15	A"	786	786	15.82	0.92	0.75	0.86
16	A"	745	745	12.56	2.45	0.75	0.86
17	A"	584	584	2.61	0.91	0.75	0.86
18	A"	458	458	0.10	0.48	0.75	0.86

Atom	x (Å)	y (Å)
S1	-1.221	0.070
C2	0.000	-1.217
C3	0.098	1.232
N4	1.305	-0.850
C5	1.323	0.599
H6	-0.316	-2.275
H7	-0.102	2.313
H8	2.302	1.109

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7740	1.7586	2.6884	2.5992	2.5136	2.5073	3.6735
C2	1.7740		2.4512	1.3557	2.2470	1.1043	3.5314	3.2725
C3	1.7586	2.4512		2.4065	1.3792	3.5317	1.0991	2.2074
N4	2.6884	1.3557	2.4065		1.4490	2.1583	3.4615	2.1979
C5	2.5992	2.2470	1.3792	1.4490		3.3087	2.2290	1.1036
H6	2.5136	1.1043	3.5317	2.1583	3.3087		4.5932	4.2784
H7	2.5073	3.5314	1.0991	3.4615	2.2290	4.5932		2.6884
H8	3.6735	3.2725	2.2074	2.1979	1.1036	4.2784	2.6884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	117.795	S1	C2	H6	119.880
S1	C3	C5	111.287	S1	C3	H7	120.915
C2	S1	C3	87.876	C2	N4	C5	106.440
C3	C5	N4	116.603	C3	C5	H8	125.153
N4	C2	H6	122.325	N4	C5	H8	118.244
C5	C3	H7	127.799

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B97D3/STO-3G

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	0.274
2	C	-0.098
3	C	-0.191
4	N	-0.219
5	C	-0.033
6	H	0.091
7	H	0.090
8	H	0.086

	x	y	z	Total
	-1.930	1.048	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	5.260	0.275	0.000
y	0.275	5.380	0.000
z	0.000	0.000	1.002

<r²>	109.224
(<r²>)^1/2	10.451

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)