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	hartrees
Energy at 0K	-568.026465
Energy at 298.15K
HF Energy	-567.297481
Nuclear repulsion energy	205.057829

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'	3345	3141	1.20	130.23	0.19	0.32
2	A'	3321	3119	0.19	92.39	0.30	0.46
3	A'	3311	3109	2.74	91.91	0.49	0.65
4	A'	1508	1417	13.09	8.24	0.25	0.40
5	A'	1427	1340	34.05	25.59	0.21	0.35
6	A'	1386	1302	8.89	6.49	0.51	0.67
7	A'	1293	1214	9.90	3.51	0.26	0.41
8	A'	1177	1106	6.85	4.03	0.39	0.56
9	A'	1090	1023	8.26	13.26	0.11	0.19
10	A'	919	863	8.95	8.99	0.06	0.12
11	A'	907	852	42.89	10.13	0.08	0.15
12	A'	786	738	0.53	4.42	0.74	0.85
13	A'	636	597	0.60	9.36	0.35	0.52
14	A"	854	802	1.38	0.09	0.75	0.86
15	A"	788	740	79.40	0.00	0.75	0.86
16	A"	704	661	9.75	0.06	0.75	0.86
17	A"	592	556	14.91	0.16	0.75	0.86
18	A"	460	432	0.53	0.38	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.182
C2	-1.198	-0.056
C3	1.216	-0.021
N4	-0.733	-1.290
C5	0.638	-1.271
H6	-2.248	0.187
H7	2.263	0.229
H8	1.182	-2.202

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7227	1.7103	2.5787	2.5341	2.4586	2.4555	3.5844
C2	1.7227		2.4134	1.3184	2.2010	1.0783	3.4723	3.2043
C3	1.7103	2.4134		2.3257	1.3761	3.4700	1.0769	2.1808
N4	2.5787	1.3184	2.3257		1.3718	2.1157	3.3594	2.1216
C5	2.5341	2.2010	1.3761	1.3718		3.2334	2.2107	1.0787
H6	2.4586	1.0783	3.4700	2.1157	3.2334		4.5113	4.1802
H7	2.4555	3.4723	1.0769	3.3594	2.2107	4.5113		2.6599
H8	3.5844	3.2043	2.1808	2.1216	1.0787	4.1802	2.6599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.340	S1	C2	H6	121.016
S1	C3	C5	109.906	S1	C3	H7	121.867
C2	S1	C3	89.335	C2	N4	C5	109.790
C3	C5	N4	115.629	C3	C5	H8	124.901
N4	C2	H6	123.644	N4	C5	H8	119.470
C5	C3	H7	128.227

All results from a given calculation for C₃H₃NS (Thiazole)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)