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	hartrees
Energy at 0K	-568.536731
Energy at 298.15K
HF Energy	-568.379762
Nuclear repulsion energy	199.405733

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'	3334	3334	2.02	156.19	0.20	0.33
2	A'	3321	3321	0.44	63.36	0.34	0.50
3	A'	3294	3294	2.15	102.65	0.49	0.66
4	A'	1522	1522	11.61	4.70	0.15	0.25
5	A'	1460	1460	50.77	25.92	0.28	0.43
6	A'	1350	1350	7.60	4.82	0.51	0.68
7	A'	1270	1270	15.07	3.38	0.61	0.76
8	A'	1168	1168	3.83	8.24	0.72	0.84
9	A'	1047	1047	5.05	6.75	0.28	0.44
10	A'	875	875	10.44	1.05	0.33	0.49
11	A'	814	814	51.57	14.32	0.23	0.38
12	A'	670	670	2.88	7.25	0.72	0.84
13	A'	576	576	13.39	18.39	0.32	0.49
14	A"	916	916	0.07	1.29	0.75	0.86
15	A"	806	806	71.41	0.33	0.75	0.86
16	A"	755	755	19.91	3.63	0.75	0.86
17	A"	612	612	18.21	0.69	0.75	0.86
18	A"	457	457	0.42	0.59	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.240
C2	-1.244	-0.105
C3	1.248	-0.061
N4	-0.741	-1.310
C5	0.663	-1.296
H6	-2.295	0.137
H7	2.295	0.192
H8	1.191	-2.237

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.8324	1.8028	2.6563	2.6212	2.5464	2.5234	3.6757
C2	1.8324		2.4927	1.3067	2.2486	1.0777	3.5523	3.2369
C3	1.8028	2.4927		2.3491	1.3666	3.5482	1.0777	2.1772
N4	2.6563	1.3067	2.3491		1.4040	2.1232	3.3881	2.1426
C5	2.6212	2.2486	1.3666	1.4040		3.2862	2.2090	1.0794
H6	2.5464	1.0777	3.5482	2.1232	3.2862		4.5906	4.2170
H7	2.5234	3.5523	1.0777	3.3881	2.2090	4.5906		2.6689
H8	3.6757	3.2369	2.1772	2.1426	1.0794	4.2170	2.6689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.568	S1	C2	H6	119.843
S1	C3	C5	110.845	S1	C3	H7	120.228
C2	S1	C3	86.583	C2	N4	C5	112.050
C3	C5	N4	115.953	C3	C5	H8	125.372
N4	C2	H6	125.589	N4	C5	H8	118.674
C5	C3	H7	128.927

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)