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	hartrees
Energy at 0K	-568.753737
Energy at 298.15K
HF Energy	-568.515549
Nuclear repulsion energy	203.835806

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'	3288	3151	1.52	129.82	0.20	0.33
2	A'	3251	3116	0.32	123.38	0.23	0.38
3	A'	3248	3113	3.59	94.71	0.61	0.75
4	A'	1525	1462	20.20	2.15	0.11	0.20
5	A'	1443	1383	27.21	28.17	0.24	0.38
6	A'	1355	1299	3.06	2.97	0.65	0.79
7	A'	1253	1201	12.49	2.43	0.48	0.65
8	A'	1153	1105	5.31	6.68	0.66	0.79
9	A'	1062	1018	6.89	11.14	0.25	0.40
10	A'	885	848	0.88	2.17	0.23	0.37
11	A'	873	837	52.03	11.56	0.17	0.29
12	A'	756	725	0.29	5.57	0.74	0.85
13	A'	616	591	1.31	10.32	0.36	0.53
14	A"	900	863	0.43	1.30	0.75	0.86
15	A"	802	768	45.36	0.23	0.75	0.86
16	A"	728	698	15.83	2.26	0.75	0.86
17	A"	616	591	14.03	0.77	0.75	0.86
18	A"	472	452	0.04	0.28	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.194
C2	-1.204	-0.071
C3	1.225	-0.030
N4	-0.738	-1.293
C5	0.639	-1.272
H6	-2.266	0.175
H7	2.283	0.222
H8	1.186	-2.214

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7467	1.7321	2.5941	2.5473	2.4844	2.4811	3.6086
C2	1.7467		2.4298	1.3076	2.1998	1.0900	3.4992	3.2100
C3	1.7321	2.4298		2.3343	1.3729	3.4973	1.0871	2.1842
N4	2.5941	1.3076	2.3343		1.3773	2.1191	3.3793	2.1330
C5	2.5473	2.1998	1.3729	1.3773		3.2456	2.2209	1.0894
H6	2.4844	1.0900	3.4973	2.1191	3.2456		4.5489	4.1982
H7	2.4811	3.4992	1.0871	3.3793	2.2209	4.5489		2.6716
H8	3.6086	3.2100	2.1842	2.1330	1.0894	4.1982	2.6716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.529	S1	C2	H6	120.509
S1	C3	C5	109.703	S1	C3	H7	121.607
C2	S1	C3	88.607	C2	N4	C5	110.007
C3	C5	N4	116.154	C3	C5	H8	124.608
N4	C2	H6	123.962	N4	C5	H8	119.239
C5	C3	H7	128.690

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)