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	hartrees
Energy at 0K	-565.007643
Energy at 298.15K
HF Energy	-564.481016
Nuclear repulsion energy	202.465562

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'	3305	3133	2.88	134.12	0.16	0.27
2	A'	3285	3115	1.28	60.03	0.30	0.46
3	A'	3278	3108	1.03	80.33	0.70	0.82
4	A'	1444	1369	1.76	9.83	0.36	0.53
5	A'	1389	1317	0.81	1.92	0.10	0.18
6	A'	1302	1234	12.21	4.20	0.72	0.84
7	A'	1285	1218	34.19	15.77	0.26	0.42
8	A'	1166	1105	6.07	6.93	0.59	0.74
9	A'	1023	969	0.70	3.42	0.25	0.40
10	A'	894	847	6.07	2.43	0.17	0.29
11	A'	871	825	60.99	7.40	0.28	0.44
12	A'	744	706	1.59	5.93	0.75	0.86
13	A'	628	596	5.49	11.33	0.39	0.56
14	A"	906	859	0.07	1.30	0.75	0.86
15	A"	828	785	63.13	0.92	0.75	0.86
16	A"	760	720	30.53	4.53	0.75	0.86
17	A"	629	596	14.76	0.81	0.75	0.86
18	A"	485	460	0.01	0.44	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.196
C2	-1.218	-0.059
C3	1.226	-0.025
N4	-0.750	-1.306
C5	0.664	-1.283
H6	-2.267	0.194
H7	2.276	0.229
H8	1.208	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7485	1.7309	2.6122	2.5660	2.4788	2.4725	3.6189
C2	1.7485		2.4444	1.3320	2.2448	1.0794	3.5053	3.2458
C3	1.7309	2.4444		2.3554	1.3773	3.5005	1.0797	2.1900
N4	2.6122	1.3320	2.3554		1.4147	2.1331	3.3933	2.1592
C5	2.5660	2.2448	1.3773	1.4147		3.2821	2.2097	1.0798
H6	2.4788	1.0794	3.5005	2.1331	3.2821		4.5430	4.2286
H7	2.4725	3.5053	1.0797	3.3933	2.2097	4.5430		2.6675
H8	3.6189	3.2458	2.1900	2.1592	1.0798	4.2286	2.6675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.318	S1	C2	H6	120.609
S1	C3	C5	110.780	S1	C3	H7	121.477
C2	S1	C3	89.260	C2	N4	C5	109.591
C3	C5	N4	115.051	C3	C5	H8	125.647
N4	C2	H6	124.072	N4	C5	H8	119.303
C5	C3	H7	127.743

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)