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	hartrees
Energy at 0K	-608.345352
Energy at 298.15K	-608.351335
HF Energy	-608.345352
Nuclear repulsion energy	272.783801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3151	1.36
2	A	3169	3121	1.21
3	A	3073	3026	15.20
4	A	3039	2992	13.56
5	A	2985	2939	27.76
6	A	1520	1496	28.65
7	A	1452	1429	23.55
8	A	1448	1426	6.22
9	A	1425	1403	30.53
10	A	1383	1361	2.85
11	A	1305	1285	11.08
12	A	1222	1203	1.40
13	A	1133	1116	4.28
14	A	1039	1023	1.47
15	A	996	981	7.64
16	A	926	912	13.31
17	A	866	853	28.14
18	A	804	792	10.56
19	A	784	772	40.68
20	A	705	694	8.20
21	A	655	645	2.17
22	A	639	629	0.07
23	A	551	542	1.30
24	A	482	475	2.25
25	A	331	326	2.59
26	A	225	222	4.16
27	A	122	120	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	1.564	2.027	-0.000
C2	-0.955	-0.036	-0.000
C3	0.911	1.163	-0.000
H4	-2.875	0.312	0.882
H5	-2.744	-1.226	-0.000
H6	-2.875	0.312	-0.882
C7	-2.445	-0.175	0.000
S8	1.570	-0.451	0.000
N9	-0.390	1.226	0.000
H10	-0.237	-2.128	-0.000
C11	-0.046	-1.064	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2562	1.0834	4.8406	5.3986	4.8403	4.5745	2.4781	2.1125	4.5287	3.4858
C2	3.2562		2.2179	2.1414	2.1487	2.1414	1.4966	2.5586	1.3822	2.2121	1.3727
C3	1.0834	2.2179		3.9797	4.3664	3.9795	3.6130	1.7432	1.3027	3.4854	2.4242
H4	4.8406	2.1414	3.9797		1.7777	1.7636	1.0954	4.5953	2.7908	3.7002	3.2673
H5	5.3986	2.1487	4.3664	1.7777		1.7777	1.0925	4.3827	3.3987	2.6646	2.7027
H6	4.8403	2.1414	3.9795	1.7636	1.7777		1.0954	4.5954	2.7906	3.7005	3.2675
C7	4.5745	1.4966	3.6130	1.0954	1.0925	1.0954		4.0243	2.4870	2.9480	2.5586
S8	2.4781	2.5586	1.7432	4.5953	4.3827	4.5954	4.0243		2.5793	2.4649	1.7283
N9	2.1125	1.3822	1.3027	2.7908	3.3987	2.7906	2.4870	2.5793		3.3573	2.3159
H10	4.5287	2.2121	3.4854	3.7002	2.6646	3.7005	2.9480	2.4649	3.3573		1.0806
C11	3.4858	1.3727	2.4242	3.2673	2.7027	3.2675	2.5586	1.7283	2.3159	1.0806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.702	H1	C3	N9	124.332
C2	C7	H4	110.460	C2	C7	H5	111.218
C2	C7	H6	110.459	C2	N9	C3	111.354
C2	C11	S8	110.679	C2	C11	H10	128.371
C3	S8	C11	88.586	H4	C7	H5	108.680
H4	C7	H6	107.229	H5	C7	H6	108.681
C7	C2	N9	119.462	C7	C2	C11	126.123
S8	C3	N9	114.966	S8	C11	H10	120.950
N9	C2	C11	114.415

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

using model chemistry: B97D3/aug-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	0.344
2	C	0.573
3	C	-0.361
4	H	0.135
5	H	0.157
6	H	0.135
7	C	-0.424
8	S	0.089
9	N	-0.385
10	H	0.234
11	C	-0.497

	x	y	z
x	14.245	-0.315	-0.000
y	-0.315	11.614	0.000
z	-0.000	0.000	7.558

<r²>	180.320
(<r²>)^1/2	13.428

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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