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	hartrees
Energy at 0K	-568.328221
Energy at 298.15K
HF Energy	-567.381989
Nuclear repulsion energy	206.249975

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'	3321	3153	1.71	118.15	0.21	0.34
2	A'	3285	3118	0.23	97.56	0.28	0.44
3	A'	3273	3107	2.55	94.69	0.45	0.62
4	A'	1497	1421	12.61	4.41	0.30	0.46
5	A'	1409	1338	24.32	18.31	0.23	0.37
6	A'	1374	1305	6.71	3.11	0.50	0.67
7	A'	1274	1209	10.96	2.07	0.31	0.48
8	A'	1174	1115	5.04	5.23	0.38	0.55
9	A'	1078	1024	5.98	12.09	0.13	0.23
10	A'	914	867	8.56	8.75	0.12	0.21
11	A'	902	856	43.46	6.52	0.15	0.26
12	A'	789	749	1.10	4.77	0.73	0.84
13	A'	629	597	0.17	7.98	0.38	0.55
14	A"	925	878	0.74	0.44	0.75	0.86
15	A"	823	782	56.71	0.08	0.75	0.86
16	A"	754	716	15.83	0.28	0.75	0.86
17	A"	635	603	11.87	0.32	0.75	0.86
18	A"	488	463	0.07	0.04	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.174
C2	-1.193	-0.057
C3	1.211	-0.021
N4	-0.728	-1.282
C5	0.632	-1.262
H6	-2.237	0.187
H7	2.253	0.228
H8	1.177	-2.187

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7143	1.7022	2.5619	2.5169	2.4454	2.4431	3.5616
C2	1.7143		2.4043	1.3101	2.1861	1.0731	3.4569	3.1860
C3	1.7022	2.4043		2.3130	1.3695	3.4552	1.0706	2.1661
N4	2.5619	1.3101	2.3130		1.3595	2.1067	3.3413	2.1088
C5	2.5169	2.1861	1.3695	1.3595		3.2143	2.2021	1.0739
H6	2.4454	1.0731	3.4552	2.1067	3.2143		4.4901	4.1588
H7	2.4431	3.4569	1.0706	3.3413	2.2021	4.4901		2.6444
H8	3.5616	3.1860	2.1661	2.1088	1.0739	4.1588	2.6444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.142	S1	C2	H6	120.907
S1	C3	C5	109.571	S1	C3	H7	121.880
C2	S1	C3	89.454	C2	N4	C5	109.935
C3	C5	N4	115.898	C3	C5	H8	124.434
N4	C2	H6	123.951	N4	C5	H8	119.668
C5	C3	H7	128.550

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)