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	hartrees
Energy at 0K	-608.281152
Energy at 298.15K	-608.287423
Nuclear repulsion energy	269.908062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3168	1.13
2	A	3159	3143	0.73
3	A	3052	3036	15.47
4	A	2968	2952	27.49
5	A	2922	2907	4.76
6	A	1505	1497	24.37
7	A	1449	1441	31.52
8	A	1431	1424	11.12
9	A	1417	1409	34.20
10	A	1380	1372	3.11
11	A	1294	1287	11.21
12	A	1213	1207	1.39
13	A	1126	1120	4.97
14	A	989	984	8.30
15	A	953	948	13.13
16	A	910	905	14.39
17	A	841	837	29.67
18	A	778	773	10.27
19	A	725	721	45.10
20	A	671	667	0.01
21	A	634	631	3.98
22	A	591	588	0.76
23	A	534	531	2.63
24	A	327	326	2.74
25	A	285	283	5.89
26	A	182	181	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	1.563	2.054	0.000
C2	-0.964	-0.040	-0.000
C3	0.910	1.181	0.000
H4	-2.904	0.306	0.888
H5	-2.769	-1.239	-0.000
H6	-2.904	0.307	-0.887
C7	-2.468	-0.181	0.000
S8	1.592	-0.454	0.000
N9	-0.401	1.237	-0.000
H10	-0.236	-2.146	-0.000
C11	-0.046	-1.074	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2820	1.0901	4.8781	5.4418	4.8777	4.6091	2.5073	2.1273	4.5683	3.5176
C2	3.2820		2.2368	2.1611	2.1671	2.1611	1.5102	2.5890	1.3960	2.2279	1.3829
C3	1.0901	2.2368		4.0121	4.4038	4.0119	3.6420	1.7710	1.3124	3.5183	2.4495
H4	4.8781	2.1611	4.0121		1.7877	1.7753	1.1028	4.6447	2.8139	3.7307	3.2955
H5	5.4418	2.1671	4.4038	1.7877		1.7877	1.1001	4.4311	3.4266	2.6908	2.7282
H6	4.8777	2.1611	4.0119	1.7753	1.7877		1.1028	4.6449	2.8135	3.7312	3.2958
C7	4.6091	1.5102	3.6420	1.1028	1.1001	1.1028		4.0685	2.5066	2.9733	2.5811
S8	2.5073	2.5890	1.7710	4.6447	4.4311	4.6449	4.0685		2.6136	2.4904	1.7514
N9	2.1273	1.3960	1.3124	2.8139	3.4266	2.8135	2.5066	2.6136		3.3871	2.3388
H10	4.5683	2.2279	3.5183	3.7307	2.6908	3.7312	2.9733	2.4904	3.3871		1.0880
C11	3.5176	1.3829	2.4495	3.2955	2.7282	3.2958	2.5811	1.7514	2.3388	1.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.535	H1	C3	N9	124.360
C2	C7	H4	110.628	C2	C7	H5	111.270
C2	C7	H6	110.627	C2	N9	C3	111.312
C2	C11	S8	110.840	C2	C11	H10	128.366
C3	S8	C11	88.118	H4	C7	H5	108.489
H4	C7	H6	107.210	H5	C7	H6	108.490
C7	C2	N9	119.141	C7	C2	C11	126.234
S8	C3	N9	115.105	S8	C11	H10	120.794
N9	C2	C11	114.625

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

using model chemistry: BLYP/6-31+G**

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	0.155
2	C	0.140
3	C	-0.065
4	H	0.167
5	H	0.142
6	H	0.167
7	C	-0.759
8	S	0.146
9	N	-0.111
10	H	0.149
11	C	-0.131

	x	y	z	Total
	0.148	-1.292	0.000	1.300
CHELPG
AIM
ESP

<r²>	184.050
(<r²>)^1/2	13.566

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

using model chemistry: BLYP/6-31+G**

States and conformations

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