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	hartrees
Energy at 0K	-569.010835
Energy at 298.15K
HF Energy	-569.010835
Nuclear repulsion energy	204.784898

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'	3289	3148	1.27	122.37	0.18	0.30
2	A'	3250	3112	1.75	124.82	0.22	0.37
3	A'	3248	3109	2.03	67.64	0.70	0.82
4	A'	1561	1495	28.05	3.31	0.02	0.03
5	A'	1473	1410	26.98	47.31	0.17	0.29
6	A'	1371	1313	2.25	2.67	0.73	0.84
7	A'	1264	1210	12.55	2.80	0.18	0.30
8	A'	1160	1110	5.92	5.33	0.48	0.65
9	A'	1073	1027	6.40	14.43	0.15	0.25
10	A'	896	858	3.70	0.47	0.53	0.69
11	A'	882	845	50.41	19.07	0.06	0.11
12	A'	769	736	0.36	3.66	0.74	0.85
13	A'	624	598	0.91	8.78	0.24	0.38
14	A"	928	888	0.76	0.43	0.75	0.86
15	A"	828	793	43.34	0.05	0.75	0.86
16	A"	741	709	27.33	0.15	0.75	0.86
17	A"	624	598	18.25	0.27	0.75	0.86
18	A"	475	455	0.03	0.38	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.186
C2	-1.202	-0.067
C3	1.223	-0.033
N4	-0.736	-1.280
C5	0.639	-1.266
H6	-2.262	0.179
H7	2.278	0.218
H8	1.180	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7365	1.7266	2.5729	2.5339	2.4761	2.4750	3.5944
C2	1.7365		2.4250	1.2990	2.1970	1.0879	3.4920	3.2039
C3	1.7266	2.4250		2.3214	1.3641	3.4910	1.0852	2.1763
N4	2.5729	1.2990	2.3214		1.3747	2.1107	3.3658	2.1299
C5	2.5339	2.1970	1.3641	1.3747		3.2407	2.2118	1.0875
H6	2.4761	1.0879	3.4910	2.1107	3.2407		4.5403	4.1895
H7	2.4750	3.4920	1.0852	3.3658	2.2118	4.5403		2.6644
H8	3.5944	3.2039	2.1763	2.1299	1.0875	4.1895	2.6644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.151	S1	C2	H6	120.754
S1	C3	C5	109.581	S1	C3	H7	121.660
C2	S1	C3	88.893	C2	N4	C5	110.478
C3	C5	N4	115.898	C3	C5	H8	124.789
N4	C2	H6	124.095	N4	C5	H8	119.313
C5	C3	H7	128.759

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: wB97X-D/aug-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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Number	Element	Mulliken
1	S	0.356
2	C	0.036
3	C	0.430
4	N	-0.235
5	C	0.472
6	H	-0.292
7	H	-0.447
8	H	-0.319

	x	y	z	Total
	1.020	1.213	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	9.612	-0.037	0.000
y	-0.037	10.352	0.000
z	0.000	0.000	5.948

<r²>	106.474
(<r²>)^1/2	10.319

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)