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	hartrees
Energy at 0K	-568.696620
Energy at 298.15K
HF Energy	-568.696620
Nuclear repulsion energy	205.284793

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'	3311	3155	1.59	111.04	0.22	0.36
2	A'	3275	3121	0.38	103.09	0.29	0.45
3	A'	3264	3111	4.93	104.63	0.44	0.61
4	A'	1570	1496	29.39	1.00	0.09	0.17
5	A'	1487	1417	26.32	29.06	0.26	0.41
6	A'	1388	1323	3.02	2.17	0.70	0.82
7	A'	1282	1222	11.43	2.89	0.51	0.68
8	A'	1178	1122	6.66	7.31	0.67	0.80
9	A'	1089	1038	7.76	10.34	0.30	0.46
10	A'	902	860	1.66	4.54	0.20	0.33
11	A'	889	847	55.19	9.53	0.17	0.29
12	A'	775	739	0.44	5.71	0.74	0.85
13	A'	629	600	0.94	9.69	0.38	0.55
14	A"	911	868	0.04	1.49	0.75	0.86
15	A"	815	777	51.14	0.30	0.75	0.86
16	A"	737	703	19.25	2.72	0.75	0.86
17	A"	623	594	15.78	0.59	0.75	0.86
18	A"	480	457	0.02	0.78	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.197	-0.069
C3	1.218	-0.029
N4	-0.734	-1.281
C5	0.636	-1.263
H6	-2.254	0.176
H7	2.270	0.223
H8	1.177	-2.202

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7327	1.7192	2.5715	2.5275	2.4686	2.4647	3.5845
C2	1.7327		2.4161	1.2979	2.1879	1.0841	3.4794	3.1923
C3	1.7192	2.4161		2.3188	1.3638	3.4780	1.0812	2.1730
N4	2.5715	1.2979	2.3188		1.3699	2.1054	3.3589	2.1215
C5	2.5275	2.1879	1.3638	1.3699		3.2279	2.2080	1.0842
H6	2.4686	1.0841	3.4780	2.1054	3.2279		4.5236	4.1745
H7	2.4647	3.4794	1.0812	3.3589	2.2080	4.5236		2.6595
H8	3.5845	3.1923	2.1730	2.1215	1.0842	4.1745	2.6595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.350	S1	C2	H6	120.668
S1	C3	C5	109.599	S1	C3	H7	121.639
C2	S1	C3	88.842	C2	N4	C5	110.166
C3	C5	N4	116.044	C3	C5	H8	124.770
N4	C2	H6	123.982	N4	C5	H8	119.186
C5	C3	H7	128.762

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBE1PBE/6-31G**

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	0.293
2	C	-0.179
3	C	-0.419
4	N	-0.354
5	C	0.026
6	H	0.220
7	H	0.222
8	H	0.192

	x	y	z	Total
	0.973	1.097	0.000	1.467
CHELPG
AIM
ESP

	x	y	z
x	8.149	-0.116	0.000
y	-0.116	8.802	0.000
z	0.000	0.000	3.489

<r²>	105.659
(<r²>)^1/2	10.279

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)