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	hartrees
Energy at 0K	-567.384393
Energy at 298.15K
HF Energy	-567.384393
Nuclear repulsion energy	206.890549

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'	3413	3106	2.93	111.80	0.22	0.36
2	A'	3371	3068	4.66	102.94	0.35	0.52
3	A'	3366	3063	3.20	85.77	0.41	0.58
4	A'	1707	1554	35.49	2.49	0.17	0.29
5	A'	1578	1436	27.99	46.61	0.13	0.23
6	A'	1477	1345	9.44	6.94	0.48	0.65
7	A'	1384	1260	14.71	2.93	0.13	0.23
8	A'	1234	1123	5.34	8.13	0.64	0.78
9	A'	1143	1041	12.60	11.31	0.27	0.42
10	A'	963	876	17.25	0.37	0.07	0.14
11	A'	919	836	42.27	11.07	0.15	0.25
12	A'	812	739	1.42	4.64	0.75	0.86
13	A'	664	604	1.01	7.81	0.33	0.49
14	A"	1052	958	0.00	1.42	0.75	0.86
15	A"	952	866	27.71	0.06	0.75	0.86
16	A"	830	756	37.82	0.19	0.75	0.86
17	A"	662	602	25.97	0.90	0.75	0.86
18	A"	504	459	0.31	0.32	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.175
C2	-1.190	-0.068
C3	1.216	-0.043
N4	-0.737	-1.257
C5	0.637	-1.251
H6	-2.235	0.168
H7	2.257	0.191
H8	1.159	-2.185

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7209	1.7213	2.5410	2.5077	2.4517	2.4625	3.5538
C2	1.7209		2.4066	1.2725	2.1763	1.0712	3.4575	3.1623
C3	1.7213	2.4066		2.2994	1.3393	3.4578	1.0673	2.1422
N4	2.5410	1.2725	2.2994		1.3735	2.0675	3.3260	2.1108
C5	2.5077	2.1763	1.3393	1.3735		3.2030	2.1692	1.0702
H6	2.4517	1.0712	3.4578	2.0675	3.2030		4.4927	4.1298
H7	2.4625	3.4575	1.0673	3.3260	2.1692	4.4927		2.6172
H8	3.5538	3.1623	2.1422	2.1108	1.0702	4.1298	2.6172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.362	S1	C2	H6	121.052
S1	C3	C5	109.404	S1	C3	H7	122.279
C2	S1	C3	88.718	C2	N4	C5	110.614
C3	C5	N4	115.902	C3	C5	H8	125.134
N4	C2	H6	123.586	N4	C5	H8	118.964
C5	C3	H7	128.316

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/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	0.037
2	C	-0.057
3	C	-0.197
4	N	-0.214
5	C	-0.119
6	H	0.183
7	H	0.189
8	H	0.178

	x	y	z	Total
	0.919	1.078	0.000	1.416
CHELPG
AIM
ESP

	x	y	z
x	8.388	-0.075	0.000
y	-0.075	9.221	0.000
z	0.000	0.000	4.551

<r²>	104.839
(<r²>)^1/2	10.239

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)