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	hartrees
Energy at 0K	-568.779326
Energy at 298.15K
HF Energy	-568.528970
Nuclear repulsion energy	203.731680

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'	3285	3285	1.09	133.19	0.18	0.30
2	A'	3254	3254	0.10	109.61	0.25	0.40
3	A'	3248	3248	2.68	95.28	0.51	0.68
4	A'	1510	1510	20.42	6.80	0.07	0.14
5	A'	1426	1426	27.92	39.81	0.17	0.30
6	A'	1351	1351	2.33	3.12	0.65	0.79
7	A'	1253	1253	11.94	3.23	0.19	0.32
8	A'	1149	1149	5.25	4.72	0.46	0.63
9	A'	1062	1062	6.61	16.04	0.11	0.20
10	A'	885	885	2.57	1.11	0.27	0.42
11	A'	869	869	50.94	22.27	0.05	0.10
12	A'	751	751	0.17	3.40	0.73	0.84
13	A'	614	614	1.18	9.89	0.21	0.34
14	A"	912	912	1.05	0.33	0.75	0.86
15	A"	808	808	49.51	0.04	0.75	0.86
16	A"	733	733	21.48	0.18	0.75	0.86
17	A"	617	617	15.31	0.25	0.75	0.86
18	A"	469	469	0.00	0.42	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.194
C2	-1.208	-0.069
C3	1.227	-0.031
N4	-0.737	-1.290
C5	0.641	-1.274
H6	-2.267	0.177
H7	2.281	0.223
H8	1.185	-2.215

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7477	1.7339	2.5910	2.5500	2.4842	2.4792	3.6089
C2	1.7477		2.4357	1.3092	2.2078	1.0865	3.5019	3.2145
C3	1.7339	2.4357		2.3328	1.3741	3.4999	1.0846	2.1843
N4	2.5910	1.3092	2.3328		1.3783	2.1197	3.3764	2.1326
C5	2.5500	2.2078	1.3741	1.3783		3.2501	2.2208	1.0865
H6	2.4842	1.0865	3.4999	2.1197	3.2501		4.5482	4.1993
H7	2.4792	3.5019	1.0846	3.3764	2.2208	4.5482		2.6737
H8	3.6089	3.2145	2.1843	2.1326	1.0865	4.1993	2.6737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.151	S1	C2	H6	120.657
S1	C3	C5	109.725	S1	C3	H7	121.475
C2	S1	C3	88.787	C2	N4	C5	110.448
C3	C5	N4	115.889	C3	C5	H8	124.770
N4	C2	H6	124.192	N4	C5	H8	119.340
C5	C3	H7	128.800

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)