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	hartrees
Energy at 0K	-568.248618
Energy at 298.15K
HF Energy	-567.383477
Nuclear repulsion energy	205.448539

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'	3287	3132	1.49	132.07	0.16	0.28
2	A'	3259	3105	0.63	98.57	0.25	0.40
3	A'	3251	3098	2.05	90.60	0.47	0.64
4	A'	1474	1404	13.75	7.98	0.25	0.40
5	A'	1388	1323	25.32	26.28	0.19	0.32
6	A'	1357	1293	4.18	2.72	0.63	0.77
7	A'	1254	1195	10.36	2.99	0.20	0.34
8	A'	1157	1102	5.53	6.31	0.18	0.30
9	A'	1061	1011	5.54	16.12	0.08	0.15
10	A'	904	862	9.41	11.13	0.04	0.08
11	A'	892	850	40.87	10.57	0.09	0.16
12	A'	780	743	0.78	2.83	0.73	0.85
13	A'	623	593	0.27	7.39	0.25	0.40
14	A"	889	847	2.06	0.05	0.75	0.86
15	A"	788	751	61.72	0.00	0.75	0.86
16	A"	719	685	10.48	0.20	0.75	0.86
17	A"	618	589	11.69	0.12	0.75	0.86
18	A"	476	454	0.17	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	-1.268
H6	-2.249	0.189
H7	2.263	0.234
H8	1.180	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7201	1.7078	2.5699	2.5265	2.4568	2.4519	3.5772
C2	1.7201		2.4146	1.3157	2.1968	1.0790	3.4730	3.2008
C3	1.7078	2.4146		2.3215	1.3756	3.4715	1.0770	2.1786
N4	2.5699	1.3157	2.3215		1.3650	2.1169	3.3568	2.1169
C5	2.5265	2.1968	1.3756	1.3650		3.2304	2.2146	1.0793
H6	2.4568	1.0790	3.4715	2.1169	3.2304		4.5119	4.1781
H7	2.4519	3.4730	1.0770	3.3568	2.2146	4.5119		2.6632
H8	3.5772	3.2008	2.1786	2.1169	1.0793	4.1781	2.6632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.023	S1	C2	H6	121.024
S1	C3	C5	109.571	S1	C3	H7	121.734
C2	S1	C3	89.563	C2	N4	C5	110.052
C3	C5	N4	115.790	C3	C5	H8	124.664
N4	C2	H6	123.953	N4	C5	H8	119.546
C5	C3	H7	128.695

All results from a given calculation for C₃H₃NS (Thiazole)

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

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)