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	hartrees
Energy at 0K	-568.122503
Energy at 298.15K
HF Energy	-567.311307
Nuclear repulsion energy	205.438022

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'	3320	3136	2.89	103.49	0.21	0.35
2	A'	3290	3107	0.72	85.72	0.30	0.46
3	A'	3277	3096	2.11	93.06	0.43	0.60
4	A'	1486	1403	13.50	3.28	0.41	0.58
5	A'	1404	1326	26.31	16.24	0.28	0.44
6	A'	1367	1292	4.27	1.03	0.63	0.77
7	A'	1267	1197	12.17	2.63	0.53	0.69
8	A'	1171	1106	4.10	5.94	0.44	0.61
9	A'	1072	1013	6.13	10.22	0.17	0.30
10	A'	908	858	10.77	9.40	0.10	0.19
11	A'	896	846	45.97	5.44	0.16	0.28
12	A'	785	742	1.29	5.03	0.73	0.84
13	A'	624	589	0.23	8.03	0.38	0.55
14	A"	904	854	0.63	1.05	0.75	0.86
15	A"	807	763	51.66	0.15	0.75	0.86
16	A"	736	695	9.17	1.99	0.75	0.86
17	A"	623	589	10.32	0.37	0.75	0.86
18	A"	481	454	0.12	0.35	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.178
C2	-1.198	-0.058
C3	1.217	-0.020
N4	-0.731	-1.287
C5	0.634	-1.265
H6	-2.250	0.189
H7	2.265	0.237
H8	1.180	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7206	1.7075	2.5712	2.5237	2.4574	2.4523	3.5764
C2	1.7206		2.4152	1.3150	2.1940	1.0806	3.4746	3.1991
C3	1.7075	2.4152		2.3247	1.3749	3.4732	1.0782	2.1792
N4	2.5712	1.3150	2.3247		1.3660	2.1175	3.3613	2.1172
C5	2.5237	2.1940	1.3749	1.3660		3.2297	2.2163	1.0811
H6	2.4574	1.0806	3.4732	2.1175	3.2297		4.5144	4.1784
H7	2.4523	3.4746	1.0782	3.3613	2.2163	4.5144		2.6659
H8	3.5764	3.1991	2.1792	2.1172	1.0811	4.1784	2.6659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.129	S1	C2	H6	120.923
S1	C3	C5	109.445	S1	C3	H7	121.718
C2	S1	C3	89.580	C2	N4	C5	109.825
C3	C5	N4	116.021	C3	C5	H8	124.633
N4	C2	H6	123.947	N4	C5	H8	119.346
C5	C3	H7	128.837

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)