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	hartrees
Energy at 0K	-566.012808
Energy at 298.15K
HF Energy	-566.012808
Nuclear repulsion energy	200.668346

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'	3352	3213	3.47	113.35	0.16	0.28
2	A'	3322	3185	2.03	83.71	0.40	0.57
3	A'	3315	3178	1.67	81.81	0.45	0.62
4	A'	1561	1497	17.63	1.95	0.12	0.21
5	A'	1502	1440	44.20	29.58	0.22	0.37
6	A'	1349	1293	9.18	5.72	0.50	0.67
7	A'	1251	1199	13.94	2.49	0.61	0.76
8	A'	1167	1119	6.09	8.93	0.69	0.81
9	A'	1039	996	2.57	5.36	0.39	0.56
10	A'	878	842	9.51	1.10	0.32	0.48
11	A'	815	781	58.94	12.31	0.28	0.44
12	A'	677	649	3.80	7.15	0.70	0.83
13	A'	583	559	14.97	14.92	0.34	0.51
14	A"	1007	965	0.88	1.06	0.75	0.86
15	A"	864	829	52.97	0.77	0.75	0.86
16	A"	811	778	52.53	3.52	0.75	0.86
17	A"	629	603	18.83	1.71	0.75	0.86
18	A"	467	447	0.75	0.46	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.229
C2	-1.240	-0.107
C3	1.240	-0.057
N4	-0.742	-1.298
C5	0.667	-1.283
H6	-2.288	0.138
H7	2.288	0.186
H8	1.195	-2.221

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8226	1.7869	2.6343	2.5991	2.5348	2.5146	3.6517
C2	1.8226		2.4802	1.2912	2.2399	1.0767	3.5397	3.2248
C3	1.7869	2.4802		2.3385	1.3530	3.5335	1.0757	2.1643
N4	2.6343	1.2912	2.3385		1.4088	2.1105	3.3739	2.1460
C5	2.5991	2.2399	1.3530	1.4088		3.2787	2.1875	1.0770
H6	2.5348	1.0767	3.5335	2.1105	3.2787		4.5761	4.2073
H7	2.5146	3.5397	1.0757	3.3739	2.1875	4.5761		2.6434
H8	3.6517	3.2248	2.1643	2.1460	1.0770	4.2073	2.6434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.478	S1	C2	H6	119.688
S1	C3	C5	110.984	S1	C3	H7	120.874
C2	S1	C3	86.798	C2	N4	C5	112.039
C3	C5	N4	115.702	C3	C5	H8	125.530
N4	C2	H6	125.834	N4	C5	H8	118.768
C5	C3	H7	128.142

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/3-21G

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	0.511
2	C	-0.257
3	C	-0.622
4	N	-0.457
5	C	0.042
6	H	0.271
7	H	0.263
8	H	0.249

	x	y	z	Total
	0.953	0.749	0.000	1.212
CHELPG
AIM
ESP

	x	y	z
x	7.706	-0.164	0.000
y	-0.164	8.415	0.000
z	0.000	0.000	2.552

<r²>	110.315
(<r²>)^1/2	10.503

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)