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	hartrees
Energy at 0K	-568.990599
Energy at 298.15K
HF Energy	-568.990599
Nuclear repulsion energy	204.914747

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'	3297	3297	2.38	127.10	0.18	0.31
2	A'	3256	3256	2.27	142.82	0.21	0.34
3	A'	3254	3254	0.49	69.78	0.73	0.84
4	A'	1567	1567	28.60	3.21	0.01	0.03
5	A'	1473	1473	27.69	45.56	0.15	0.27
6	A'	1368	1368	2.98	2.97	0.67	0.80
7	A'	1256	1256	13.43	2.75	0.20	0.34
8	A'	1157	1157	5.65	5.57	0.45	0.62
9	A'	1070	1070	6.06	13.71	0.15	0.27
10	A'	897	897	2.09	0.82	0.32	0.49
11	A'	887	887	53.40	19.36	0.06	0.11
12	A'	776	776	0.50	3.51	0.73	0.85
13	A'	627	627	0.64	8.22	0.25	0.40
14	A"	928	928	0.62	0.29	0.75	0.86
15	A"	829	829	43.10	0.02	0.75	0.86
16	A"	742	742	27.10	0.02	0.75	0.86
17	A"	624	624	17.59	0.24	0.75	0.86
18	A"	476	476	0.01	0.37	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.201	-0.067
C3	1.221	-0.032
N4	-0.736	-1.279
C5	0.639	-1.266
H6	-2.259	0.180
H7	2.275	0.222
H8	1.180	-2.209

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7350	1.7239	2.5717	2.5332	2.4726	2.4705	3.5928
C2	1.7350		2.4222	1.2979	2.1962	1.0872	3.4881	3.2023
C3	1.7239	2.4222		2.3206	1.3646	3.4869	1.0843	2.1768
N4	2.5717	1.2979	2.3206		1.3751	2.1099	3.3646	2.1297
C5	2.5332	2.1962	1.3646	1.3751		3.2396	2.2118	1.0865
H6	2.4726	1.0872	3.4869	2.1099	3.2396		4.5348	4.1880
H7	2.4705	3.4881	1.0843	3.3646	2.2118	4.5348		2.6657
H8	3.5928	3.2023	2.1768	2.1297	1.0865	4.1880	2.6657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.210	S1	C2	H6	120.623
S1	C3	C5	109.662	S1	C3	H7	121.543
C2	S1	C3	88.895	C2	N4	C5	110.456
C3	C5	N4	115.777	C3	C5	H8	124.879
N4	C2	H6	124.167	N4	C5	H8	119.344
C5	C3	H7	128.795

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/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	0.516
2	C	0.061
3	C	0.433
4	N	-0.183
5	C	0.522
6	H	-0.399
7	H	-0.544
8	H	-0.407

	x	y	z	Total
	1.004	1.247	0.000	1.601
CHELPG
AIM
ESP

	x	y	z
x	9.586	-0.074	0.000
y	-0.074	10.268	0.000
z	0.000	0.000	5.850

<r²>	106.460
(<r²>)^1/2	10.318

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)