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	hartrees
Energy at 0K	-218.612025
Energy at 298.15K	-218.618405
Nuclear repulsion energy	192.975186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3492	3142	4.86
2	A	3482	3134	0.84
3	A	3314	2982	30.52
4	A	3297	2967	28.31
5	A	3215	2894	37.10
6	A	1744	1569	21.58
7	A	1642	1477	75.18
8	A	1634	1470	13.91
9	A	1627	1464	10.36
10	A	1579	1421	10.09
11	A	1448	1303	15.63
12	A	1357	1221	1.27
13	A	1275	1148	4.88
14	A	1200	1080	8.35
15	A	1132	1019	5.60
16	A	997	897	18.90
17	A	956	860	51.91
18	A	894	804	19.06
19	A	893	804	40.74
20	A	850	764	5.47
21	A	726	654	0.22
22	A	701	631	6.84
23	A	585	526	7.76
24	A	506	455	10.65
25	A	351	316	3.23
26	A	252	227	6.50
27	A	144	130	0.42

Atom	x (Å)	y (Å)	z (Å)
H1	-2.224	-1.568	-0.000
C2	0.608	0.062	-0.000
C3	-1.454	-0.831	0.000
H4	2.409	-0.666	0.875
H5	2.602	0.848	-0.001
H6	2.409	-0.667	-0.874
C7	2.097	-0.109	0.000
S8	-1.847	0.910	0.000
N9	-0.196	-1.095	-0.000
H10	0.289	2.215	-0.000
C11	-0.090	1.219	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2675	1.0662	4.8012	5.3974	4.8004	4.5612	2.5064	2.0822	4.5418	3.5108
C2	3.2675		2.2465	2.1307	2.1438	2.1307	1.4988	2.5969	1.4090	2.1772	1.3518
C3	1.0662	2.2465		3.9644	4.3897	3.9638	3.6235	1.7848	1.2846	3.5095	2.4627
H4	4.8012	2.1307	3.9644		1.7594	1.7487	1.0832	4.6218	2.7823	3.6828	3.2505
H5	5.3974	2.1438	4.3897	1.7594		1.7594	1.0817	4.4492	3.4072	2.6873	2.7175
H6	4.8004	2.1307	3.9638	1.7487	1.7594		1.0832	4.6221	2.7814	3.6838	3.2510
C7	4.5612	1.4988	3.6235	1.0832	1.0817	1.0832		4.0730	2.4968	2.9446	2.5585
S8	2.5064	2.5969	1.7848	4.6218	4.4492	4.6221	4.0730		2.5968	2.5027	1.7838
N9	2.0822	1.4090	1.2846	2.7823	3.4072	2.7814	2.4968	2.5968		3.3459	2.3172
H10	4.5418	2.1772	3.5095	3.6828	2.6873	3.6838	2.9446	2.5027	3.3459		1.0653
C11	3.5108	1.3518	2.4627	3.2505	2.7175	3.2510	2.5585	1.7838	2.3172	1.0653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.990	H1	C3	N9	124.427
C2	C7	H4	110.177	C2	C7	H5	111.321
C2	C7	H6	110.174	C2	N9	C3	112.949
C2	C11	S8	111.078	C2	C11	H10	128.117
C3	S8	C11	87.275	H4	C7	H5	108.717
H4	C7	H6	107.640	H5	C7	H6	108.719
C7	C2	N9	118.296	C7	C2	C11	127.589
S8	C3	N9	114.583	S8	C11	H10	120.805
N9	C2	C11	114.115

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

using model chemistry: HF/LANL2DZ

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	0.254
2	C	0.427
3	C	-0.355
4	H	0.205
5	H	0.178
6	H	0.205
7	C	-0.589
8	S	0.251
9	N	-0.179
10	H	0.260
11	C	-0.657

	x	y	z	Total
	0.487	1.101	0.000	1.204
CHELPG
AIM
ESP

<r²>	149.161
(<r²>)^1/2	12.213

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

using model chemistry: HF/LANL2DZ

States and conformations

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