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	hartrees
Energy at 0K	-606.190614
Energy at 298.15K	-606.197016
Nuclear repulsion energy	270.847718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3484	3146	3.89
2	A	3470	3133	0.46
3	A	3288	2968	20.10
4	A	3268	2950	17.83
5	A	3202	2891	25.38
6	A	1767	1596	21.57
7	A	1674	1511	69.59
8	A	1642	1483	10.61
9	A	1635	1476	7.84
10	A	1589	1435	5.61
11	A	1450	1309	16.13
12	A	1358	1226	3.62
13	A	1270	1147	6.47
14	A	1214	1096	10.08
15	A	1141	1030	6.37
16	A	1000	903	17.30
17	A	974	879	53.58
18	A	911	822	17.80
19	A	889	803	38.96
20	A	843	762	4.73
21	A	728	657	0.93
22	A	694	627	7.64
23	A	585	528	7.07
24	A	505	456	9.99
25	A	356	322	2.71
26	A	253	229	4.99
27	A	142	128	0.35

Atom	x (Å)	y (Å)	z (Å)
H1	1.505	2.062	-0.000
C2	-0.964	-0.066	-0.000
C3	0.886	1.195	0.000
H4	-2.865	0.321	0.874
H5	-2.776	-1.201	-0.001
H6	-2.865	0.323	-0.873
C7	-2.453	-0.169	0.000
S8	1.603	-0.451	0.000
N9	-0.390	1.215	-0.000
H10	-0.269	-2.121	-0.000
C11	-0.078	-1.073	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2601	1.0659	4.7845	5.3829	4.7835	4.5439	2.5147	2.0756	4.5437	3.5119
C2	3.2601		2.2389	2.1273	2.1375	2.1273	1.4924	2.5963	1.4044	2.1690	1.3415
C3	1.0659	2.2389		3.9488	4.3757	3.9482	3.6067	1.7950	1.2757	3.5109	2.4637
H4	4.7845	2.1273	3.9488		1.7584	1.7472	1.0834	4.6176	2.7729	3.6693	3.2365
H5	5.3829	2.1375	4.3757	1.7584		1.7584	1.0815	4.4428	3.3959	2.6697	2.7011
H6	4.7835	2.1273	3.9482	1.7472	1.7584		1.0834	4.6179	2.7719	3.6704	3.2372
C7	4.5439	1.4924	3.6067	1.0834	1.0815	1.0834		4.0663	2.4847	2.9291	2.5417
S8	2.5147	2.5963	1.7950	4.6176	4.4428	4.6179	4.0663		2.5976	2.5091	1.7924
N9	2.0756	1.4044	1.2757	2.7729	3.3959	2.7719	2.4847	2.5976		3.3382	2.3092
H10	4.5437	2.1690	3.5109	3.6693	2.6697	3.6704	2.9291	2.5091	3.3382		1.0653
C11	3.5119	1.3415	2.4637	3.2365	2.7011	3.2372	2.5417	1.7924	2.3092	1.0653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.904	H1	C3	N9	124.611
C2	C7	H4	110.350	C2	C7	H5	111.293
C2	C7	H6	110.346	C2	N9	C3	113.232
C2	C11	S8	111.066	C2	C11	H10	128.261
C3	S8	C11	86.748	H4	C7	H5	108.631
H4	C7	H6	107.484	H5	C7	H6	108.632
C7	C2	N9	118.102	C7	C2	C11	127.429
S8	C3	N9	114.484	S8	C11	H10	120.672
N9	C2	C11	114.469

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

using model chemistry: HF/6-31G

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	CHELPG
1	H	0.243	0.095
2	C	0.269	0.607
3	C	-0.243	0.343
4	H	0.188	0.177
5	H	0.163	0.121
6	H	0.188	0.176
7	C	-0.450	-0.581
8	S	0.444	-0.128
9	N	-0.443	-0.672
10	H	0.238	0.234
11	C	-0.599	-0.371

	x	y	z	Total
	-0.262	-1.123	-0.000	1.153
CHELPG	-0.172	-1.067	0.001	1.081
AIM
ESP

	x	y	z
x	10.929	-0.377	-0.000
y	-0.377	8.952	0.000
z	-0.000	0.000	4.440

<r²>	183.003
(<r²>)^1/2	13.528

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

using model chemistry: HF/6-31G

States and conformations

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