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	hartrees
Energy at 0K	-608.342039
Energy at 298.15K	-608.348016
HF Energy	-608.342039
Nuclear repulsion energy	272.757080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3156	1.67
2	A	3168	3123	2.10
3	A	3074	3031	16.50
4	A	3038	2996	15.31
5	A	2985	2943	27.54
6	A	1522	1500	27.81
7	A	1453	1433	22.78
8	A	1449	1428	5.98
9	A	1428	1408	28.83
10	A	1384	1364	2.60
11	A	1307	1288	11.89
12	A	1223	1206	1.50
13	A	1135	1119	4.29
14	A	1039	1024	2.11
15	A	996	982	8.38
16	A	926	913	14.05
17	A	866	854	28.15
18	A	804	792	10.61
19	A	782	771	38.99
20	A	704	695	7.12
21	A	655	645	1.98
22	A	640	631	0.15
23	A	551	543	1.51
24	A	483	476	2.31
25	A	330	326	2.44
26	A	225	222	3.84
27	A	119	118	0.48

Atom	x (Å)	y (Å)	z (Å)
H1	1.563	2.028	-0.000
C2	-0.955	-0.036	-0.000
C3	0.909	1.164	-0.000
H4	-2.875	0.311	0.882
H5	-2.744	-1.227	-0.000
H6	-2.876	0.311	-0.881
C7	-2.445	-0.176	0.000
S8	1.570	-0.450	0.000
N9	-0.392	1.227	0.000
H10	-0.236	-2.128	-0.000
C11	-0.045	-1.064	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2552	1.0835	4.8399	5.3983	4.8396	4.5737	2.4781	2.1124	4.5282	3.4852
C2	3.2552		2.2164	2.1418	2.1496	2.1418	1.4969	2.5587	1.3823	2.2118	1.3725
C3	1.0835	2.2164		3.9785	4.3659	3.9783	3.6117	1.7441	1.3025	3.4849	2.4237
H4	4.8399	2.1418	3.9785		1.7776	1.7633	1.0954	4.5958	2.7902	3.6999	3.2675
H5	5.3983	2.1496	4.3659	1.7776		1.7776	1.0926	4.3836	3.3990	2.6647	2.7034
H6	4.8396	2.1418	3.9783	1.7633	1.7776		1.0954	4.5959	2.7900	3.7002	3.2676
C7	4.5737	1.4969	3.6117	1.0954	1.0926	1.0954		4.0245	2.4866	2.9474	2.5584
S8	2.4781	2.5587	1.7441	4.5958	4.3836	4.5959	4.0245		2.5811	2.4651	1.7284
N9	2.1124	1.3823	1.3025	2.7902	3.3990	2.7900	2.4866	2.5811		3.3580	2.3168
H10	4.5282	2.2118	3.4849	3.6999	2.6647	3.7002	2.9474	2.4651	3.3580		1.0806
C11	3.4852	1.3725	2.4237	3.2675	2.7034	3.2676	2.5584	1.7284	2.3168	1.0806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.792	H1	C3	N9	124.392
C2	C7	H4	110.420	C2	C7	H5	111.299
C2	C7	H6	110.422	C2	N9	C3	111.317
C2	C11	S8	110.530	C2	C11	H10	128.312
C3	S8	C11	88.882	H4	C7	H5	108.631
H4	C7	H6	107.321	H5	C7	H6	108.634
C7	C2	N9	119.372	C7	C2	C11	126.173
S8	C3	N9	114.816	S8	C11	H10	121.159
N9	C2	C11	114.455

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

using model chemistry: B97D3/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	H	0.123
2	C	0.085
3	C	-0.076
4	H	0.095
5	H	0.081
6	H	0.095
7	C	-0.241
8	S	0.077
9	N	-0.160
10	H	0.115
11	C	-0.195

	x	y	z
x	13.384	-0.223	0.000
y	-0.223	10.712	0.000
z	0.000	0.000	6.165

<r²>	180.116
(<r²>)^1/2	13.421

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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