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	hartrees
Energy at 0K	-568.845641
Energy at 298.15K
HF Energy	-568.845641
Nuclear repulsion energy	201.234851

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'	3359	3359	2.78	136.03	0.19	0.32
2	A'	3337	3337	1.30	84.55	0.29	0.45
3	A'	3320	3320	1.83	99.21	0.52	0.68
4	A'	1581	1581	21.38	2.24	0.12	0.21
5	A'	1522	1522	49.50	32.08	0.24	0.39
6	A'	1362	1362	4.99	4.19	0.52	0.69
7	A'	1274	1274	15.37	3.03	0.60	0.75
8	A'	1171	1171	5.14	8.84	0.74	0.85
9	A'	1070	1070	6.08	7.53	0.34	0.50
10	A'	888	888	7.77	0.95	0.34	0.51
11	A'	836	836	54.94	14.48	0.23	0.37
12	A'	705	705	3.48	7.23	0.75	0.86
13	A'	607	607	8.26	15.03	0.33	0.49
14	A"	971	971	0.46	1.36	0.75	0.86
15	A"	848	848	52.76	0.70	0.75	0.86
16	A"	788	788	42.20	3.50	0.75	0.86
17	A"	628	628	20.57	0.86	0.75	0.86
18	A"	467	467	0.82	0.75	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.224
C2	-1.232	-0.095
C3	1.239	-0.059
N4	-0.740	-1.293
C5	0.659	-1.286
H6	-2.281	0.147
H7	2.285	0.192
H8	1.182	-2.228

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8046	1.7838	2.6241	2.5949	2.5226	2.5076	3.6489
C2	1.8046		2.4708	1.2955	2.2345	1.0768	3.5287	3.2216
C3	1.7838	2.4708		2.3322	1.3567	3.5259	1.0763	2.1693
N4	2.6241	1.2955	2.3322		1.3991	2.1092	3.3705	2.1378
C5	2.5949	2.2345	1.3567	1.3991		3.2705	2.1975	1.0779
H6	2.5226	1.0768	3.5259	2.1092	3.2705		4.5666	4.1996
H7	2.5076	3.5287	1.0763	3.3705	2.1975	4.5666		2.6593
H8	3.6489	3.2216	2.1693	2.1378	1.0779	4.1996	2.6593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.659	S1	C2	H6	120.070
S1	C3	C5	110.707	S1	C3	H7	120.483
C2	S1	C3	87.028	C2	N4	C5	111.986
C3	C5	N4	115.619	C3	C5	H8	125.626
N4	C2	H6	125.271	N4	C5	H8	118.756
C5	C3	H7	128.810

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/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	0.433
2	C	-0.280
3	C	-0.522
4	N	-0.322
5	C	0.049
6	H	0.223
7	H	0.218
8	H	0.201

	x	y	z	Total
	1.100	0.907	0.000	1.425
CHELPG
AIM
ESP

	x	y	z
x	8.051	-0.111	0.000
y	-0.111	8.854	0.000
z	0.000	0.000	3.101

<r²>	109.779
(<r²>)^1/2	10.478

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)