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	hartrees
Energy at 0K	-569.064895
Energy at 298.15K
HF Energy	-569.064895
Nuclear repulsion energy	204.880801

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'	3270	3155	1.49	111.89	0.22	0.37
2	A'	3230	3117	0.35	101.80	0.29	0.45
3	A'	3219	3107	4.82	103.75	0.45	0.62
4	A'	1531	1477	26.55	1.24	0.09	0.17
5	A'	1439	1389	22.09	25.75	0.23	0.38
6	A'	1357	1310	2.85	2.10	0.64	0.78
7	A'	1263	1219	13.74	2.93	0.49	0.66
8	A'	1159	1118	3.93	6.88	0.70	0.82
9	A'	1067	1030	6.74	10.16	0.23	0.37
10	A'	883	852	5.93	0.77	0.24	0.38
11	A'	864	834	52.45	14.07	0.12	0.21
12	A'	751	724	0.29	5.41	0.74	0.85
13	A'	613	592	1.32	9.83	0.30	0.46
14	A"	914	882	0.24	1.08	0.75	0.86
15	A"	815	786	36.49	0.26	0.75	0.86
16	A"	740	714	13.46	2.25	0.75	0.86
17	A"	621	599	13.33	0.58	0.75	0.86
18	A"	475	459	0.00	0.59	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.186
C2	-1.204	-0.070
C3	1.222	-0.032
N4	-0.734	-1.281
C5	0.639	-1.264
H6	-2.257	0.176
H7	2.271	0.223
H8	1.177	-2.204

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7397	1.7254	2.5736	2.5320	2.4731	2.4663	3.5879
C2	1.7397		2.4264	1.2986	2.1960	1.0819	3.4866	3.1968
C3	1.7254	2.4264		2.3212	1.3633	3.4859	1.0786	2.1721
N4	2.5736	1.2986	2.3212		1.3735	2.1076	3.3598	2.1222
C5	2.5320	2.1960	1.3633	1.3735		3.2348	2.2072	1.0824
H6	2.4731	1.0819	3.4859	2.1076	3.2348		4.5281	4.1780
H7	2.4663	3.4866	1.0786	3.3598	2.2072	4.5281		2.6613
H8	3.5879	3.1968	2.1721	2.1222	1.0824	4.1780	2.6613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.015	S1	C2	H6	120.652
S1	C3	C5	109.567	S1	C3	H7	121.455
C2	S1	C3	88.893	C2	N4	C5	110.504
C3	C5	N4	116.021	C3	C5	H8	124.887
N4	C2	H6	124.333	N4	C5	H8	119.092
C5	C3	H7	128.978

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYPultrafine/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	-0.017
2	C	-0.044
3	C	-0.147
4	N	-0.174
5	C	-0.023
6	H	0.144
7	H	0.138
8	H	0.123

	x	y	z	Total
	0.932	0.987	0.000	1.357
CHELPG
AIM
ESP

	x	y	z
x	8.521	-0.160	0.000
y	-0.160	9.185	0.000
z	0.000	0.000	4.121

<r²>	105.946
(<r²>)^1/2	10.293

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)