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	hartrees
Energy at 0K	-568.689639
Energy at 298.15K
HF Energy	-568.689639
Nuclear repulsion energy	203.022750

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'	3195	3177	0.97	138.23	0.21	0.35
2	A'	3157	3138	0.09	123.14	0.27	0.43
3	A'	3148	3130	3.71	117.23	0.47	0.64
4	A'	1482	1474	23.85	1.04	0.07	0.13
5	A'	1417	1409	21.37	27.92	0.24	0.39
6	A'	1308	1301	1.27	1.56	0.75	0.86
7	A'	1197	1190	12.46	2.47	0.64	0.78
8	A'	1121	1114	4.98	7.91	0.57	0.72
9	A'	1024	1018	6.47	11.82	0.28	0.44
10	A'	857	852	5.04	7.71	0.19	0.32
11	A'	839	834	47.33	6.41	0.16	0.27
12	A'	732	728	0.08	5.32	0.73	0.85
13	A'	596	593	1.58	10.63	0.34	0.51
14	A"	857	852	0.88	1.53	0.75	0.86
15	A"	757	753	50.31	0.20	0.75	0.86
16	A"	694	690	10.56	2.81	0.75	0.86
17	A"	599	595	11.59	0.71	0.75	0.86
18	A"	461	459	0.09	0.29	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.199
C2	-1.210	-0.076
C3	1.229	-0.028
N4	-0.738	-1.300
C5	0.641	-1.275
H6	-2.279	0.175
H7	2.292	0.234
H8	1.194	-2.224

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7576	1.7366	2.6058	2.5559	2.4989	2.4875	3.6253
C2	1.7576		2.4391	1.3120	2.2051	1.0986	3.5159	3.2240
C3	1.7366	2.4391		2.3422	1.3789	3.5141	1.0954	2.1960
N4	2.6058	1.3120	2.3422		1.3788	2.1334	3.3964	2.1418
C5	2.5559	2.2051	1.3789	1.3788		3.2603	2.2373	1.0984
H6	2.4989	1.0986	3.5141	2.1334	3.2603		4.5723	4.2215
H7	2.4875	3.5159	1.0954	3.3964	2.2373	4.5723		2.6916
H8	3.6253	3.2240	2.1960	2.1418	1.0984	4.2215	2.6916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.423	S1	C2	H6	120.306
S1	C3	C5	109.712	S1	C3	H7	121.214
C2	S1	C3	88.537	C2	N4	C5	110.046
C3	C5	N4	116.282	C3	C5	H8	124.472
N4	C2	H6	124.271	N4	C5	H8	119.246
C5	C3	H7	129.074

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBEultrafine/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	0.135
2	C	-0.030
3	C	-0.155
4	N	-0.148
5	C	0.113
6	H	0.045
7	H	0.029
8	H	0.010

	x	y	z	Total
	0.842	1.044	0.000	1.341
CHELPG
AIM
ESP

	x	y	z
x	8.860	-0.206	0.000
y	-0.206	9.229	0.000
z	0.000	0.000	3.439

<r²>	107.661
(<r²>)^1/2	10.376

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)