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	hartrees
Energy at 0K	-568.241293
Energy at 298.15K
HF Energy	-567.339739
Nuclear repulsion energy	205.221985

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'	3292	3118	1.42	115.52	0.21	0.35
2	A'	3263	3090	0.09	98.31	0.29	0.45
3	A'	3258	3085	3.62	93.32	0.51	0.68
4	A'	1497	1418	13.63	3.37	0.36	0.53
5	A'	1414	1339	27.86	16.54	0.27	0.43
6	A'	1375	1302	11.53	4.84	0.46	0.63
7	A'	1279	1211	10.34	2.81	0.38	0.55
8	A'	1172	1110	7.00	4.41	0.49	0.66
9	A'	1084	1027	8.42	10.68	0.18	0.31
10	A'	918	869	9.45	8.11	0.16	0.28
11	A'	904	856	48.55	6.70	0.16	0.28
12	A'	788	746	0.90	5.33	0.72	0.84
13	A'	634	600	0.33	8.36	0.44	0.61
14	A"	851	806	2.28	0.92	0.75	0.86
15	A"	774	733	80.03	0.04	0.75	0.86
16	A"	701	664	9.30	0.91	0.75	0.86
17	A"	609	577	15.85	0.34	0.75	0.86
18	A"	468	443	0.63	0.07	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.181
C2	-1.194	-0.059
C3	1.215	-0.020
N4	-0.733	-1.290
C5	0.635	-1.269
H6	-2.250	0.187
H7	2.265	0.235
H8	1.183	-2.204

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7217	1.7084	2.5775	2.5311	2.4595	2.4545	3.5857
C2	1.7217		2.4093	1.3147	2.1937	1.0833	3.4719	3.2020
C3	1.7084	2.4093		2.3249	1.3765	3.4703	1.0810	2.1838
N4	2.5775	1.3147	2.3249		1.3686	2.1167	3.3637	2.1228
C5	2.5311	2.1937	1.3765	1.3686		3.2314	2.2178	1.0835
H6	2.4595	1.0833	3.4703	2.1167	3.2314		4.5148	4.1830
H7	2.4545	3.4719	1.0810	3.3637	2.2178	4.5148		2.6685
H8	3.5857	3.2020	2.1838	2.1228	1.0835	4.1830	2.6685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.528	S1	C2	H6	120.825
S1	C3	C5	109.803	S1	C3	H7	121.632
C2	S1	C3	89.241	C2	N4	C5	109.665
C3	C5	N4	115.764	C3	C5	H8	124.760
N4	C2	H6	123.647	N4	C5	H8	119.476
C5	C3	H7	128.565

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)