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	hartrees
Energy at 0K	-568.740312
Energy at 298.15K
HF Energy	-568.496453
Nuclear repulsion energy	204.436664

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'	3309	3147	1.16	131.79	0.20	0.34
2	A'	3280	3119	0.06	104.09	0.29	0.45
3	A'	3273	3113	3.29	97.86	0.51	0.68
4	A'	1527	1452	23.88	5.19	0.06	0.11
5	A'	1443	1372	31.98	40.35	0.20	0.33
6	A'	1372	1305	4.06	5.23	0.60	0.75
7	A'	1281	1219	11.58	3.58	0.24	0.38
8	A'	1166	1109	7.10	4.91	0.65	0.79
9	A'	1079	1026	8.80	13.69	0.14	0.25
10	A'	896	852	1.35	0.90	0.20	0.34
11	A'	880	837	52.31	19.17	0.07	0.14
12	A'	758	721	0.20	4.84	0.74	0.85
13	A'	623	592	1.56	10.96	0.29	0.45
14	A"	890	846	0.73	0.47	0.75	0.86
15	A"	803	764	62.63	0.01	0.75	0.86
16	A"	721	685	19.03	0.09	0.75	0.86
17	A"	607	578	18.16	0.37	0.75	0.86
18	A"	467	444	0.09	0.64	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.189
C2	-1.203	-0.067
C3	1.222	-0.030
N4	-0.736	-1.288
C5	0.641	-1.270
H6	-2.256	0.176
H7	2.271	0.220
H8	1.180	-2.206

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7395	1.7261	2.5838	2.5415	2.4729	2.4688	3.5948
C2	1.7395		2.4255	1.3070	2.2020	1.0804	3.4859	3.2028
C3	1.7261	2.4255		2.3270	1.3697	3.4839	1.0783	2.1768
N4	2.5838	1.3070	2.3270		1.3769	2.1103	3.3637	2.1250
C5	2.5415	2.2020	1.3697	1.3769		3.2379	2.2088	1.0804
H6	2.4729	1.0804	3.4839	2.1103	3.2379		4.5269	4.1814
H7	2.4688	3.4859	1.0783	3.3637	2.2088	4.5269		2.6605
H8	3.5948	3.2028	2.1768	2.1250	1.0804	4.1814	2.6605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.280	S1	C2	H6	120.752
S1	C3	C5	109.832	S1	C3	H7	121.641
C2	S1	C3	88.833	C2	N4	C5	110.229
C3	C5	N4	115.826	C3	C5	H8	124.946
N4	C2	H6	123.968	N4	C5	H8	119.228
C5	C3	H7	128.527

All results from a given calculation for C₃H₃NS (Thiazole)

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

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)