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	hartrees
Energy at 0K	-568.756668
Energy at 298.15K
HF Energy	-568.756668
Nuclear repulsion energy	204.283845

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'	3186	3166	0.63	138.28	0.20	0.33
2	A'	3151	3130	0.00	114.55	0.28	0.43
3	A'	3139	3118	3.12	112.27	0.44	0.61
4	A'	1468	1458	24.01	4.34	0.07	0.12
5	A'	1391	1382	20.52	36.02	0.18	0.31
6	A'	1313	1304	1.66	2.17	0.74	0.85
7	A'	1213	1205	11.77	2.88	0.27	0.42
8	A'	1123	1115	5.48	6.09	0.34	0.51
9	A'	1033	1026	5.79	14.97	0.13	0.23
10	A'	861	855	2.21	6.89	0.07	0.13
11	A'	844	838	50.77	16.64	0.07	0.13
12	A'	735	731	0.04	2.93	0.73	0.85
13	A'	598	594	1.07	9.41	0.20	0.33
14	A"	871	866	1.39	0.18	0.75	0.86
15	A"	770	765	53.36	0.02	0.75	0.86
16	A"	702	698	16.04	0.08	0.75	0.86
17	A"	604	600	13.95	0.15	0.75	0.86
18	A"	465	462	0.05	0.46	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.189
C2	-1.207	-0.070
C3	1.223	-0.028
N4	-0.733	-1.288
C5	0.640	-1.269
H6	-2.266	0.178
H7	2.276	0.232
H8	1.187	-2.211

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7438	1.7251	2.5829	2.5400	2.4812	2.4693	3.6006
C2	1.7438		2.4306	1.3070	2.2025	1.0878	3.4967	3.2114
C3	1.7251	2.4306		2.3272	1.3716	3.4954	1.0850	2.1832
N4	2.5829	1.3070	2.3272		1.3736	2.1213	3.3720	2.1302
C5	2.5400	2.2025	1.3716	1.3736		3.2469	2.2209	1.0885
H6	2.4812	1.0878	3.4954	2.1213	3.2469		4.5430	4.1988
H7	2.4693	3.4967	1.0850	3.3720	2.2209	4.5430		2.6751
H8	3.6006	3.2114	2.1832	2.1302	1.0885	4.1988	2.6751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.943	S1	C2	H6	120.612
S1	C3	C5	109.689	S1	C3	H7	121.287
C2	S1	C3	88.961	C2	N4	C5	110.476
C3	C5	N4	115.931	C3	C5	H8	124.711
N4	C2	H6	124.445	N4	C5	H8	119.358
C5	C3	H7	129.024

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	S	0.141
2	C	-0.362
3	C	-0.367
4	N	-0.298
5	C	-0.381
6	H	0.434
7	H	0.379
8	H	0.453

	x	y	z	Total
	0.985	1.180	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	10.155	-0.005	0.000
y	-0.005	10.893	0.000
z	0.000	0.000	6.084

<r²>	106.986
(<r²>)^1/2	10.343

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)