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	hartrees
Energy at 0K	-564.819843
Energy at 298.15K
HF Energy	-564.362245
Nuclear repulsion energy	198.079475

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'	3324	3173	2.36	121.10	0.19	0.32
2	A'	3302	3153	1.36	74.07	0.30	0.46
3	A'	3283	3134	0.94	89.46	0.52	0.68
4	A'	1470	1403	3.59	7.17	0.28	0.43
5	A'	1402	1338	26.15	8.44	0.17	0.29
6	A'	1328	1268	41.20	12.04	0.35	0.51
7	A'	1258	1201	14.21	3.71	0.67	0.80
8	A'	1168	1115	6.34	6.91	0.57	0.73
9	A'	1000	955	0.80	2.50	0.35	0.52
10	A'	861	822	11.28	1.17	0.28	0.44
11	A'	798	762	57.58	9.99	0.34	0.51
12	A'	651	621	3.57	6.88	0.68	0.81
13	A'	541	517	23.76	15.71	0.37	0.54
14	A"	939	896	0.34	0.98	0.75	0.86
15	A"	821	784	72.87	0.74	0.75	0.86
16	A"	779	744	26.58	5.06	0.75	0.86
17	A"	615	587	15.46	1.02	0.75	0.86
18	A"	457	437	0.34	0.13	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.252
C2	-1.255	-0.117
C3	1.251	-0.058
N4	-0.747	-1.326
C5	0.674	-1.297
H6	-2.305	0.130
H7	2.301	0.184
H8	1.210	-2.234

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8570	1.8110	2.6834	2.6365	2.5633	2.5372	3.6902
C2	1.8570		2.5066	1.3113	2.2613	1.0781	3.5692	3.2494
C3	1.8110	2.5066		2.3659	1.3671	3.5603	1.0780	2.1771
N4	2.6834	1.3113	2.3659		1.4208	2.1319	3.4014	2.1571
C5	2.6365	2.2613	1.3671	1.4208		3.3025	2.2005	1.0797
H6	2.5633	1.0781	3.5603	2.1319	3.3025		4.6063	4.2354
H7	2.5372	3.5692	1.0780	3.4014	2.2005	4.6063		2.6532
H8	3.6902	3.2494	2.1771	2.1571	1.0797	4.2354	2.6532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.671	S1	C2	H6	119.298
S1	C3	C5	111.348	S1	C3	H7	120.738
C2	S1	C3	86.204	C2	N4	C5	111.661
C3	C5	N4	116.117	C3	C5	H8	125.277
N4	C2	H6	126.031	N4	C5	H8	118.607
C5	C3	H7	127.914

All results from a given calculation for C₃H₃NS (Thiazole)

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

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)