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	hartrees
Energy at 0K	-568.250991
Energy at 298.15K
HF Energy	-567.383785
Nuclear repulsion energy	205.439770

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'	3286	3286	1.51	131.98	0.16	0.28
2	A'	3257	3257	0.66	98.69	0.25	0.40
3	A'	3249	3249	2.01	90.57	0.47	0.64
4	A'	1473	1473	13.69	8.15	0.25	0.40
5	A'	1387	1387	25.34	26.41	0.18	0.31
6	A'	1356	1356	4.18	2.66	0.63	0.77
7	A'	1254	1254	10.25	3.13	0.20	0.33
8	A'	1156	1156	5.50	6.23	0.18	0.30
9	A'	1061	1061	5.56	16.29	0.08	0.15
10	A'	904	904	9.81	11.37	0.04	0.08
11	A'	892	892	40.44	10.60	0.09	0.16
12	A'	779	779	0.78	2.71	0.73	0.85
13	A'	622	622	0.27	7.35	0.25	0.39
14	A"	895	895	1.54	0.06	0.75	0.86
15	A"	793	793	61.06	0.00	0.75	0.86
16	A"	723	723	11.58	0.21	0.75	0.86
17	A"	619	619	11.52	0.12	0.75	0.86
18	A"	478	478	0.14	0.25	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.178
C2	-1.198	-0.056
C3	1.216	-0.021
N4	-0.730	-1.286
C5	0.635	-1.267
H6	-2.249	0.190
H7	2.263	0.234
H8	1.180	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7201	1.7077	2.5697	2.5263	2.4568	2.4522	3.5772
C2	1.7201		2.4150	1.3158	2.1971	1.0793	3.4736	3.2013
C3	1.7077	2.4150		2.3218	1.3757	3.4721	1.0772	2.1788
N4	2.5697	1.3158	2.3218		1.3652	2.1176	3.3571	2.1173
C5	2.5263	2.1971	1.3757	1.3652		3.2311	2.2148	1.0796
H6	2.4568	1.0793	3.4721	2.1176	3.2311		4.5126	4.1792
H7	2.4522	3.4736	1.0772	3.3571	2.2148	4.5126		2.6632
H8	3.5772	3.2013	2.1788	2.1173	1.0796	4.1792	2.6632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.006	S1	C2	H6	120.997
S1	C3	C5	109.561	S1	C3	H7	121.759
C2	S1	C3	89.583	C2	N4	C5	110.057
C3	C5	N4	115.793	C3	C5	H8	124.652
N4	C2	H6	123.997	N4	C5	H8	119.555
C5	C3	H7	128.680

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2/daug-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/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)