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	hartrees
Energy at 0K	-568.835691
Energy at 298.15K
HF Energy	-568.541609
Nuclear repulsion energy	204.725125

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'	3281	3281	1.73	121.62	0.22	0.37
2	A'	3249	3249	0.50	105.92	0.28	0.44
3	A'	3243	3243	5.75	99.77	0.53	0.69
4	A'	1523	1523	22.77	2.27	0.09	0.17
5	A'	1434	1434	29.18	25.00	0.24	0.39
6	A'	1367	1367	6.15	4.64	0.52	0.69
7	A'	1278	1278	12.18	3.05	0.34	0.51
8	A'	1163	1163	6.56	5.07	0.71	0.83
9	A'	1078	1078	8.74	11.34	0.21	0.35
10	A'	895	895	2.62	1.06	0.28	0.44
11	A'	876	876	57.99	14.37	0.16	0.27
12	A'	756	756	0.10	5.62	0.73	0.84
13	A'	620	620	1.48	10.17	0.37	0.54
14	A"	885	885	0.72	0.93	0.75	0.86
15	A"	793	793	63.47	0.03	0.75	0.86
16	A"	718	718	18.09	0.88	0.75	0.86
17	A"	614	614	18.65	0.55	0.75	0.86
18	A"	471	471	0.15	0.19	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.189
C2	-1.201	-0.070
C3	1.220	-0.031
N4	-0.735	-1.286
C5	0.639	-1.267
H6	-2.254	0.174
H7	2.268	0.224
H8	1.179	-2.205

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7393	1.7247	2.5811	2.5378	2.4720	2.4648	3.5920
C2	1.7393		2.4208	1.3021	2.1953	1.0812	3.4811	3.1965
C3	1.7247	2.4208		2.3229	1.3663	3.4799	1.0786	2.1743
N4	2.5811	1.3021	2.3229		1.3741	2.1068	3.3607	2.1225
C5	2.5378	2.1953	1.3663	1.3741		3.2324	2.2082	1.0813
H6	2.4720	1.0812	3.4799	2.1068	3.2324		4.5224	4.1761
H7	2.4648	3.4811	1.0786	3.3607	2.2082	4.5224		2.6613
H8	3.5920	3.1965	2.1743	2.1225	1.0813	4.1761	2.6613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.378	S1	C2	H6	120.634
S1	C3	C5	109.837	S1	C3	H7	121.384
C2	S1	C3	88.669	C2	N4	C5	110.202
C3	C5	N4	115.914	C3	C5	H8	124.928
N4	C2	H6	123.988	N4	C5	H8	119.158
C5	C3	H7	128.779

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)