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	hartrees
Energy at 0K	-567.958036
Energy at 298.15K
HF Energy	-567.285499
Nuclear repulsion energy	204.812085

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	3132	1.92	107.27	0.22	0.35
2	A'	3294	3106	0.36	91.48	0.31	0.47
3	A'	3281	3094	3.32	98.45	0.42	0.60
4	A'	1517	1431	11.58	4.58	0.43	0.60
5	A'	1435	1353	30.66	15.96	0.27	0.42
6	A'	1388	1309	10.62	3.97	0.46	0.63
7	A'	1295	1221	10.03	3.35	0.54	0.70
8	A'	1182	1114	5.12	5.51	0.64	0.78
9	A'	1095	1033	7.73	8.96	0.23	0.37
10	A'	918	866	6.67	7.18	0.17	0.29
11	A'	906	854	51.45	6.04	0.19	0.32
12	A'	786	741	0.97	5.69	0.73	0.85
13	A'	634	598	0.70	9.17	0.43	0.60
14	A"	858	809	0.41	1.89	0.75	0.86
15	A"	788	743	68.13	0.23	0.75	0.86
16	A"	714	673	8.07	3.32	0.75	0.86
17	A"	608	573	13.35	0.42	0.75	0.86
18	A"	472	445	0.23	0.43	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.184
C2	-1.199	-0.060
C3	1.217	-0.023
N4	-0.734	-1.292
C5	0.639	-1.269
H6	-2.254	0.186
H7	2.268	0.232
H8	1.185	-2.206

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7271	1.7138	2.5822	2.5350	2.4649	2.4598	3.5907
C2	1.7271		2.4160	1.3166	2.1998	1.0836	3.4791	3.2077
C3	1.7138	2.4160		2.3279	1.3744	3.4774	1.0816	2.1831
N4	2.5822	1.3166	2.3279		1.3732	2.1198	3.3672	2.1263
C5	2.5350	2.1998	1.3744	1.3732		3.2383	2.2159	1.0842
H6	2.4649	1.0836	3.4774	2.1198	3.2383		4.5225	4.1894
H7	2.4598	3.4791	1.0816	3.3672	2.2159	4.5225		2.6674
H8	3.5907	3.2077	2.1831	2.1263	1.0842	4.1894	2.6674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.406	S1	C2	H6	120.832
S1	C3	C5	109.856	S1	C3	H7	121.623
C2	S1	C3	89.200	C2	N4	C5	109.715
C3	C5	N4	115.822	C3	C5	H8	124.817
N4	C2	H6	123.762	N4	C5	H8	119.361
C5	C3	H7	128.520

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2/6-31G*

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*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)