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	hartrees
Energy at 0K	-567.611839
Energy at 298.15K
HF Energy	-567.157189
Nuclear repulsion energy	198.230945

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'	3316	3150	2.17	185.64	0.21	0.34
2	A'	3308	3143	0.15	25.62	0.44	0.62
3	A'	3277	3114	1.71	96.33	0.50	0.66
4	A'	1480	1406	3.39	7.95	0.29	0.45
5	A'	1404	1334	43.69	11.50	0.23	0.38
6	A'	1336	1270	27.82	8.76	0.36	0.52
7	A'	1271	1207	14.01	3.86	0.59	0.74
8	A'	1163	1105	4.02	6.22	0.67	0.80
9	A'	1031	980	2.79	4.46	0.25	0.41
10	A'	872	829	11.72	0.99	0.28	0.44
11	A'	815	774	52.84	11.95	0.27	0.43
12	A'	672	638	3.72	7.24	0.74	0.85
13	A'	574	546	14.17	15.93	0.35	0.52
14	A"	862	819	0.34	1.36	0.75	0.86
15	A"	783	744	81.03	0.36	0.75	0.86
16	A"	731	694	11.90	4.48	0.75	0.86
17	A"	596	566	18.43	0.47	0.75	0.86
18	A"	449	427	0.29	0.28	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.247
C2	-1.249	-0.100
C3	1.253	-0.058
N4	-0.747	-1.324
C5	0.667	-1.305
H6	-2.303	0.144
H7	2.305	0.196
H8	1.200	-2.249

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8362	1.8086	2.6770	2.6376	2.5528	2.5332	3.6959
C2	1.8362		2.5017	1.3230	2.2635	1.0817	3.5659	3.2582
C3	1.8086	2.5017		2.3669	1.3779	3.5610	1.0824	2.1916
N4	2.6770	1.3230	2.3669		1.4144	2.1389	3.4096	2.1558
C5	2.6376	2.2635	1.3779	1.4144		3.3045	2.2216	1.0839
H6	2.5528	1.0817	3.5610	2.1389	3.3045		4.6078	4.2422
H7	2.5332	3.5659	1.0824	3.4096	2.2216	4.6078		2.6828
H8	3.6959	3.2582	2.1916	2.1558	1.0839	4.2422	2.6828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.881	S1	C2	H6	119.814
S1	C3	C5	111.012	S1	C3	H7	120.277
C2	S1	C3	86.683	C2	N4	C5	111.512
C3	C5	N4	115.912	C3	C5	H8	125.394
N4	C2	H6	125.305	N4	C5	H8	118.694
C5	C3	H7	128.711

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)