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	hartrees
Energy at 0K	-569.110517
Energy at 298.15K
HF Energy	-569.110517
Nuclear repulsion energy	203.955548

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'	3260	3260	1.24	139.46	0.19	0.32
2	A'	3227	3227	0.14	116.38	0.27	0.43
3	A'	3219	3219	4.51	108.64	0.49	0.66
4	A'	1519	1519	23.19	5.51	0.05	0.10
5	A'	1435	1435	26.01	40.49	0.17	0.30
6	A'	1351	1351	1.77	2.70	0.69	0.82
7	A'	1251	1251	12.25	3.03	0.23	0.37
8	A'	1150	1150	5.23	5.16	0.49	0.66
9	A'	1061	1061	6.49	15.30	0.12	0.22
10	A'	877	877	0.39	3.59	0.10	0.18
11	A'	863	863	52.40	20.08	0.06	0.11
12	A'	750	750	0.15	3.09	0.74	0.85
13	A'	609	609	1.13	9.34	0.21	0.34
14	A"	907	907	1.42	0.32	0.75	0.86
15	A"	807	807	51.52	0.03	0.75	0.86
16	A"	732	732	19.95	0.13	0.75	0.86
17	A"	612	612	14.08	0.24	0.75	0.86
18	A"	467	467	0.00	0.50	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.192
C2	-1.207	-0.070
C3	1.226	-0.032
N4	-0.737	-1.289
C5	0.641	-1.272
H6	-2.265	0.176
H7	2.280	0.226
H8	1.183	-2.214

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7467	1.7323	2.5884	2.5459	2.4830	2.4759	3.6059
C2	1.7467		2.4329	1.3061	2.2037	1.0870	3.4990	3.2102
C3	1.7323	2.4329		2.3307	1.3708	3.4974	1.0850	2.1826
N4	2.5884	1.3061	2.3307		1.3777	2.1175	3.3756	2.1308
C5	2.5459	2.2037	1.3708	1.3777		3.2469	2.2202	1.0872
H6	2.4830	1.0870	3.4974	2.1175	3.2469		4.5454	4.1957
H7	2.4759	3.4990	1.0850	3.3756	2.2202	4.5454		2.6754
H8	3.6059	3.2102	2.1826	2.1308	1.0872	4.1957	2.6754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.205	S1	C2	H6	120.590
S1	C3	C5	109.704	S1	C3	H7	121.276
C2	S1	C3	88.739	C2	N4	C5	110.366
C3	C5	N4	115.986	C3	C5	H8	124.835
N4	C2	H6	124.205	N4	C5	H8	119.179
C5	C3	H7	129.019

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: TPSSh/daug-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	-0.007
2	C	0.026
3	C	0.531
4	N	0.815
5	C	0.762
6	H	-0.651
7	H	-0.721
8	H	-0.754

	x	y	z	Total
	0.996	1.145	0.000	1.518
CHELPG
AIM
ESP

	x	y	z
x	9.950	-0.027	0.000
y	-0.027	10.659	0.000
z	0.000	0.000	6.005

<r²>	107.187
(<r²>)^1/2	10.353

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)