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	hartrees
Energy at 0K	-569.091831
Energy at 298.15K
HF Energy	-569.091831
Nuclear repulsion energy	203.792182

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'	3264	3167	1.02	130.46	0.19	0.32
2	A'	3228	3132	0.04	113.75	0.25	0.41
3	A'	3221	3126	3.10	98.58	0.50	0.66
4	A'	1525	1480	25.99	4.38	0.03	0.05
5	A'	1439	1397	26.37	44.65	0.17	0.29
6	A'	1348	1308	1.69	3.02	0.67	0.80
7	A'	1251	1214	12.70	3.13	0.20	0.33
8	A'	1146	1112	5.37	5.15	0.54	0.71
9	A'	1059	1028	6.87	14.88	0.14	0.25
10	A'	882	856	5.66	0.51	0.65	0.79
11	A'	860	834	49.63	20.67	0.06	0.11
12	A'	742	720	0.19	3.76	0.74	0.85
13	A'	611	593	1.66	10.15	0.21	0.35
14	A"	907	880	1.12	0.34	0.75	0.86
15	A"	805	782	46.86	0.03	0.75	0.86
16	A"	725	704	21.98	0.09	0.75	0.86
17	A"	619	600	17.38	0.23	0.75	0.86
18	A"	470	456	0.01	0.38	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.194
C2	-1.210	-0.073
C3	1.228	-0.035
N4	-0.736	-1.286
C5	0.642	-1.272
H6	-2.270	0.173
H7	2.283	0.220
H8	1.183	-2.216

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7520	1.7374	2.5874	2.5489	2.4889	2.4823	3.6099
C2	1.7520		2.4375	1.3022	2.2058	1.0881	3.5048	3.2123
C3	1.7374	2.4375		2.3282	1.3690	3.5034	1.0857	2.1814
N4	2.5874	1.3022	2.3282		1.3777	2.1167	3.3736	2.1328
C5	2.5489	2.2058	1.3690	1.3777		3.2503	2.2182	1.0881
H6	2.4889	1.0881	3.5034	2.1167	3.2503		4.5528	4.1988
H7	2.4823	3.5048	1.0857	3.3736	2.2182	4.5528		2.6724
H8	3.6099	3.2123	2.1814	2.1328	1.0881	4.1988	2.6724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.010	S1	C2	H6	120.605
S1	C3	C5	109.704	S1	C3	H7	121.382
C2	S1	C3	88.618	C2	N4	C5	110.759
C3	C5	N4	115.909	C3	C5	H8	124.796
N4	C2	H6	124.385	N4	C5	H8	119.295
C5	C3	H7	128.914

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYP/aug-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	0.331
2	C	0.133
3	C	0.640
4	N	-0.162
5	C	0.512
6	H	-0.419
7	H	-0.579
8	H	-0.456

	x	y	z	Total
	0.999	1.205	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	9.882	-0.028	0.000
y	-0.028	10.606	0.000
z	0.000	0.000	5.989

<r²>	107.553
(<r²>)^1/2	10.371

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)