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	hartrees
Energy at 0K	-606.242049
Energy at 298.15K	-606.248045
HF Energy	-606.242049
Nuclear repulsion energy	274.788928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3151	2.96
2	A	3153	3117	0.59
3	A	3079	3044	5.22
4	A	3047	3012	3.23
5	A	2980	2946	11.53
6	A	1550	1532	50.21
7	A	1481	1464	35.91
8	A	1416	1400	12.72
9	A	1400	1384	11.28
10	A	1361	1346	23.38
11	A	1333	1318	4.47
12	A	1215	1201	1.12
13	A	1122	1109	1.90
14	A	1012	1001	4.81
15	A	975	964	13.77
16	A	945	934	6.94
17	A	888	878	29.98
18	A	819	810	14.91
19	A	764	756	51.24
20	A	695	687	7.63
21	A	672	665	1.66
22	A	638	631	0.31
23	A	557	550	1.34
24	A	485	479	1.67
25	A	331	327	3.03
26	A	227	225	4.92
27	A	128	127	0.76

Atom	x (Å)	y (Å)	z (Å)
H1	-1.556	2.008	-0.000
C2	0.941	-0.002	-0.001
C3	-0.923	1.152	-0.001
H4	2.853	0.468	-0.775
H5	2.681	-1.206	-0.192
H6	2.822	0.136	0.969
C7	2.402	-0.164	0.000
S8	-1.537	-0.461	0.000
N9	0.369	1.202	0.000
H10	0.313	-2.081	-0.000
C11	0.064	-1.046	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2060	1.0649	4.7347	5.3223	4.8595	4.5148	2.4692	2.0874	4.4958	3.4578
C2	3.2060		2.1922	2.1158	2.1249	2.1213	1.4698	2.5203	1.3330	2.1713	1.3631
C3	1.0649	2.1922		3.9147	4.3114	3.9995	3.5753	1.7265	1.2924	3.4611	2.4100
H4	4.7347	2.1158	3.9147		1.7805	1.7751	1.0966	4.5542	2.7039	3.6810	3.2665
H5	5.3223	2.1249	4.3114	1.7805		1.7807	1.0964	4.2884	3.3440	2.5324	2.6289
H6	4.8595	2.1213	3.9995	1.7751	1.7807		1.0980	4.5058	2.8446	3.4862	3.1534
C7	4.5148	1.4698	3.5753	1.0966	1.0964	1.0980		3.9504	2.4487	2.8355	2.4985
S8	2.4692	2.5203	1.7265	4.5542	4.2884	4.5058	3.9504		2.5296	2.4589	1.7054
N9	2.0874	1.3330	1.2924	2.7039	3.3440	2.8446	2.4487	2.5296		3.2830	2.2685
H10	4.4958	2.1713	3.4611	3.6810	2.5324	3.4862	2.8355	2.4589	3.2830		1.0639
C11	3.4578	1.3631	2.4100	3.2665	2.6289	3.1534	2.4985	1.7054	2.2685	1.0639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	122.614	H1	C3	N9	124.336
C2	C7	H4	110.217	C2	C7	H5	110.959
C2	C7	H6	110.571	C2	N9	C3	113.218
C2	C11	S8	109.945	C2	C11	H10	126.491
C3	S8	C11	89.210	H4	C7	H5	108.562
H4	C7	H6	107.966	H5	C7	H6	108.481
C7	C2	N9	121.704	C7	C2	C11	123.720
S8	C3	N9	113.050	S8	C11	H10	123.565
N9	C2	C11	114.576

All results from a given calculation for C₄H₅NS (4-Methylthiazole)

using model chemistry: SVWN/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	H	0.205
2	C	-0.128
3	C	-0.215
4	H	0.188
5	H	0.164
6	H	0.188
7	C	-0.496
8	S	0.151
9	N	-0.051
10	H	0.213
11	C	-0.217

	x	y	z	Total
	-0.180	-1.288	0.000	1.301
CHELPG
AIM
ESP

	x	y	z
x	13.044	0.318	0.000
y	0.318	10.726	0.000
z	0.000	0.000	6.450

<r²>	177.872
(<r²>)^1/2	13.337

All results from a given calculation for C4H5NS (4-Methylthiazole)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for C₄H₅NS (4-Methylthiazole)