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	hartrees
Energy at 0K	-565.860754
Energy at 298.15K
HF Energy	-565.681184
Nuclear repulsion energy	203.126234

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'	3313	3313	2.59	129.97	0.16	0.27
2	A'	3288	3288	1.36	72.71	0.25	0.40
3	A'	3285	3285	1.51	86.99	0.73	0.84
4	A'	1475	1475	5.43	6.53	0.21	0.35
5	A'	1402	1402	7.16	9.43	0.18	0.31
6	A'	1334	1334	32.72	16.13	0.36	0.53
7	A'	1290	1290	5.80	3.68	0.61	0.76
8	A'	1167	1167	6.49	9.12	0.64	0.78
9	A'	1037	1037	1.84	5.29	0.29	0.45
10	A'	896	896	5.92	1.73	0.20	0.33
11	A'	861	861	59.07	9.25	0.26	0.41
12	A'	736	736	1.03	5.97	0.75	0.86
13	A'	622	622	6.11	13.16	0.35	0.52
14	A"	949	949	0.03	1.12	0.75	0.86
15	A"	840	840	59.85	0.63	0.75	0.86
16	A"	776	776	33.66	3.97	0.75	0.86
17	A"	635	635	15.00	1.13	0.75	0.86
18	A"	488	488	0.00	0.65	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.195
C2	-1.217	-0.067
C3	1.224	-0.030
N4	-0.744	-1.296
C5	0.660	-1.277
H6	-2.265	0.180
H7	2.272	0.219
H8	1.200	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7537	1.7319	2.5996	2.5588	2.4823	2.4723	3.6091
C2	1.7537		2.4417	1.3165	2.2331	1.0770	3.5006	3.2292
C3	1.7319	2.4417		2.3399	1.3689	3.4959	1.0766	2.1789
N4	2.5996	1.3165	2.3399		1.4037	2.1199	3.3746	2.1474
C5	2.5588	2.2331	1.3689	1.4037		3.2682	2.1993	1.0769
H6	2.4823	1.0770	3.4959	2.1199	3.2682		4.5372	4.2090
H7	2.4723	3.5006	1.0766	3.3746	2.1993	4.5372		2.6540
H8	3.6091	3.2292	2.1789	2.1474	1.0769	4.2090	2.6540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.967	S1	C2	H6	120.663
S1	C3	C5	110.672	S1	C3	H7	121.593
C2	S1	C3	88.934	C2	N4	C5	110.316
C3	C5	N4	115.111	C3	C5	H8	125.550
N4	C2	H6	124.370	N4	C5	H8	119.339
C5	C3	H7	127.734

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=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: B2PLYP=FULL/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)