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	hartrees
Energy at 0K	-569.021084
Energy at 298.15K
HF Energy	-569.021084
Nuclear repulsion energy	205.367838

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'	3300	3122	2.23	116.02	0.19	0.33
2	A'	3260	3085	2.87	109.23	0.32	0.48
3	A'	3254	3079	0.00	84.19	0.39	0.56
4	A'	1572	1487	32.26	1.67	0.08	0.14
5	A'	1473	1394	34.19	42.04	0.15	0.27
6	A'	1374	1300	4.20	5.31	0.57	0.73
7	A'	1277	1208	13.59	2.69	0.27	0.43
8	A'	1166	1103	7.52	5.82	0.74	0.85
9	A'	1080	1022	8.26	11.22	0.22	0.37
10	A'	901	852	4.50	0.16	0.38	0.55
11	A'	883	836	53.75	14.67	0.13	0.23
12	A'	769	727	0.33	6.02	0.73	0.84
13	A'	628	595	1.63	10.35	0.39	0.56
14	A"	923	873	0.10	2.14	0.75	0.86
15	A"	827	783	48.74	0.33	0.75	0.86
16	A"	747	707	27.87	0.36	0.75	0.86
17	A"	620	586	18.50	0.34	0.75	0.86
18	A"	476	450	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.198	-0.072
C3	1.218	-0.036
N4	-0.734	-1.276
C5	0.639	-1.262
H6	-2.251	0.172
H7	2.266	0.213
H8	1.174	-2.200

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7365	1.7246	2.5682	2.5295	2.4684	2.4654	3.5829
C2	1.7365		2.4162	1.2902	2.1890	1.0804	3.4754	3.1868
C3	1.7246	2.4162		2.3127	1.3561	3.4747	1.0770	2.1644
N4	2.5682	1.2902	2.3127		1.3734	2.0961	3.3491	2.1204
C5	2.5295	2.1890	1.3561	1.3734		3.2257	2.1960	1.0796
H6	2.4684	1.0804	3.4747	2.0961	3.2257		4.5165	4.1656
H7	2.4654	3.4754	1.0770	3.3491	2.1960	4.5165		2.6483
H8	3.5829	3.1868	2.1644	2.1204	1.0796	4.1656	2.6483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.312	S1	C2	H6	120.609
S1	C3	C5	109.807	S1	C3	H7	121.560
C2	S1	C3	88.548	C2	N4	C5	110.499
C3	C5	N4	115.834	C3	C5	H8	125.014
N4	C2	H6	124.079	N4	C5	H8	119.151
C5	C3	H7	128.633

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/TZVP

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	0.123
2	C	-0.145
3	C	-0.212
4	N	-0.140
5	C	-0.164
6	H	0.185
7	H	0.201
8	H	0.151

	x	y	z	Total
	1.022	1.301	0.000	1.655
CHELPG
AIM
ESP

	x	y	z
x	8.737	-0.020	0.000
y	-0.020	9.512	0.000
z	0.000	0.000	4.787

<r²>	106.105
(<r²>)^1/2	10.301

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)