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	hartrees
Energy at 0K	-568.264146
Energy at 298.15K
HF Energy	-567.345562
Nuclear repulsion energy	205.261900

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'	3300	3131	1.34	116.27	0.22	0.36
2	A'	3268	3100	0.07	102.27	0.28	0.44
3	A'	3262	3094	3.35	96.13	0.49	0.66
4	A'	1492	1415	14.29	3.30	0.36	0.53
5	A'	1411	1338	29.65	18.07	0.27	0.43
6	A'	1371	1300	8.82	4.51	0.49	0.65
7	A'	1274	1208	10.31	2.72	0.41	0.58
8	A'	1169	1109	6.06	4.95	0.46	0.63
9	A'	1079	1024	7.28	10.60	0.19	0.32
10	A'	918	871	12.00	9.19	0.16	0.27
11	A'	904	857	43.74	6.00	0.17	0.29
12	A'	787	747	1.01	5.24	0.72	0.84
13	A'	633	601	0.26	8.28	0.44	0.61
14	A"	864	820	1.62	0.83	0.75	0.86
15	A"	781	741	69.90	0.04	0.75	0.86
16	A"	708	672	9.85	0.89	0.75	0.86
17	A"	608	577	14.12	0.35	0.75	0.86
18	A"	467	443	0.58	0.07	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.181
C2	-1.194	-0.059
C3	1.214	-0.020
N4	-0.733	-1.290
C5	0.635	-1.269
H6	-2.248	0.190
H7	2.264	0.236
H8	1.184	-2.203

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7212	1.7076	2.5778	2.5313	2.4567	2.4530	3.5849
C2	1.7212		2.4079	1.3149	2.1930	1.0828	3.4698	3.2016
C3	1.7076	2.4079		2.3247	1.3769	3.4679	1.0803	2.1828
N4	2.5778	1.3149	2.3247		1.3681	2.1177	3.3627	2.1232
C5	2.5313	2.1930	1.3769	1.3681		3.2308	2.2174	1.0829
H6	2.4567	1.0828	3.4679	2.1177	3.2308		4.5114	4.1833
H7	2.4530	3.4698	1.0803	3.3627	2.2174	4.5114		2.6663
H8	3.5849	3.2016	2.1828	2.1232	1.0829	4.1833	2.6663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.574	S1	C2	H6	120.649
S1	C3	C5	109.834	S1	C3	H7	121.620
C2	S1	C3	89.217	C2	N4	C5	109.630
C3	C5	N4	115.745	C3	C5	H8	124.661
N4	C2	H6	123.777	N4	C5	H8	119.594
C5	C3	H7	128.545

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=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: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)