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	hartrees
Energy at 0K	-608.324183
Energy at 298.15K	-608.330131
HF Energy	-608.324183
Nuclear repulsion energy	271.909558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3159	1.24
2	A	3172	3127	1.16
3	A	3077	3033	16.58
4	A	3044	3000	14.87
5	A	2988	2945	27.08
6	A	1525	1503	26.60
7	A	1457	1436	27.03
8	A	1451	1430	6.88
9	A	1437	1416	31.89
10	A	1389	1369	3.60
11	A	1305	1287	12.99
12	A	1227	1210	1.39
13	A	1137	1121	4.89
14	A	1040	1025	2.10
15	A	999	985	8.57
16	A	925	911	13.79
17	A	859	847	31.02
18	A	794	783	8.70
19	A	768	757	45.57
20	A	694	684	6.56
21	A	647	638	4.18
22	A	629	620	0.57
23	A	548	541	2.45
24	A	473	466	1.74
25	A	332	328	2.58
26	A	222	219	4.22
27	A	126	124	0.58

Atom	x (Å)	y (Å)	z (Å)
H1	1.554	2.040	-0.000
C2	-0.958	-0.037	-0.000
C3	0.903	1.172	-0.000
H4	-2.880	0.305	0.883
H5	-2.744	-1.233	-0.000
H6	-2.880	0.306	-0.883
C7	-2.448	-0.180	0.000
S8	1.580	-0.452	0.000
N9	-0.396	1.229	0.000
H10	-0.240	-2.131	-0.000
C11	-0.050	-1.066	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2589	1.0846	4.8422	5.4019	4.8420	4.5761	2.4914	2.1118	4.5395	3.4948
C2	3.2589		2.2190	2.1434	2.1497	2.1434	1.4974	2.5710	1.3849	2.2128	1.3717
C3	1.0846	2.2190		3.9804	4.3686	3.9803	3.6135	1.7589	1.3005	3.4946	2.4319
H4	4.8422	2.1434	3.9804		1.7790	1.7663	1.0964	4.6091	2.7933	3.6993	3.2668
H5	5.4019	2.1497	4.3686	1.7790		1.7790	1.0938	4.3940	3.4017	2.6604	2.6998
H6	4.8420	2.1434	3.9803	1.7663	1.7790		1.0964	4.6093	2.7931	3.6996	3.2669
C7	4.5761	1.4974	3.6135	1.0964	1.0938	1.0964		4.0372	2.4888	2.9466	2.5570
S8	2.4914	2.5710	1.7589	4.6091	4.3940	4.6093	4.0372		2.5939	2.4760	1.7413
N9	2.1118	1.3849	1.3005	2.7933	3.4017	2.7931	2.4888	2.5939		3.3629	2.3204
H10	4.5395	2.2128	3.4946	3.6993	2.6604	3.6996	2.9466	2.4760	3.3629		1.0818
C11	3.4948	1.3717	2.4319	3.2668	2.6998	3.2669	2.5570	1.7413	2.3204	1.0818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.509	H1	C3	N9	124.357
C2	C7	H4	110.495	C2	C7	H5	111.158
C2	C7	H6	110.494	C2	N9	C3	111.405
C2	C11	S8	110.793	C2	C11	H10	128.427
C3	S8	C11	88.019	H4	C7	H5	108.632
H4	C7	H6	107.319	H5	C7	H6	108.633
C7	C2	N9	119.364	C7	C2	C11	125.988
S8	C3	N9	115.134	S8	C11	H10	120.780
N9	C2	C11	114.648

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

using model chemistry: B97D3/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	0.148
2	C	-0.076
3	C	-0.147
4	H	0.130
5	H	0.114
6	H	0.130
7	C	-0.382
8	S	0.099
9	N	-0.029
10	H	0.157
11	C	-0.145

	x	y	z	Total
	0.141	-1.217	0.000	1.225
CHELPG
AIM
ESP

	x	y	z
x	13.099	-0.336	0.000
y	-0.336	10.736	0.000
z	0.000	0.000	6.380

<r²>	181.152
(<r²>)^1/2	13.459

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

using model chemistry: B97D3/TZVP

States and conformations

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