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	hartrees
Energy at 0K	-45.478781
Energy at 298.15K	-45.484783
Nuclear repulsion energy	107.734482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3170	1.79
2	A	3289	3149	0.71
3	A	3190	3054	25.53
4	A	3164	3030	26.53
5	A	3079	2948	26.76
6	A	1594	1526	17.60
7	A	1494	1431	50.05
8	A	1489	1426	39.93
9	A	1484	1421	14.37
10	A	1436	1375	16.44
11	A	1348	1290	11.41
12	A	1250	1197	1.47
13	A	1167	1117	2.86
14	A	1079	1033	8.81
15	A	1024	981	9.59
16	A	923	884	11.46
17	A	848	812	29.13
18	A	830	795	60.29
19	A	784	751	18.38
20	A	774	742	7.83
21	A	658	630	0.29
22	A	649	622	7.44
23	A	541	518	4.88
24	A	470	450	5.64
25	A	322	308	3.16
26	A	233	223	6.20
27	A	130	124	0.63

Atom	x (Å)	y (Å)	z (Å)
H1	-1.548	2.082	-0.000
C2	0.982	-0.044	0.000
C3	-0.899	1.209	-0.000
H4	2.922	0.296	-0.888
H5	2.784	-1.250	0.000
H6	2.921	0.296	0.888
C7	2.488	-0.192	0.000
S8	-1.625	-0.458	-0.000
N9	0.414	1.247	0.000
H10	0.246	-2.154	0.000
C11	0.058	-1.086	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.3042	1.0870	4.8940	5.4648	4.8938	4.6318	2.5410	2.1318	4.5997	3.5510
C2	3.3042		2.2605	2.1596	2.1683	2.1596	1.5129	2.6398	1.4102	2.2348	1.3926
C3	1.0870	2.2605		4.0274	4.4288	4.0272	3.6653	1.8186	1.3135	3.5529	2.4866
H4	4.8940	2.1596	4.0274		1.7876	1.7751	1.1015	4.6931	2.8250	3.7343	3.3008
H5	5.4648	2.1683	4.4288	1.7876		1.7876	1.0989	4.4796	3.4426	2.6943	2.7312
H6	4.8938	2.1596	4.0272	1.7751	1.7876		1.1015	4.6932	2.8248	3.7346	3.3009
C7	4.6318	1.5129	3.6653	1.1015	1.0989	1.1015		4.1213	2.5240	2.9792	2.5891
S8	2.5410	2.6398	1.8186	4.6931	4.4796	4.6932	4.1213		2.6577	2.5251	1.7960
N9	2.1318	1.4102	1.3135	2.8250	3.4426	2.8248	2.5240	2.6577		3.4048	2.3594
H10	4.5997	2.2348	3.5529	3.7343	2.6943	3.7346	2.9792	2.5251	3.4048		1.0847
C11	3.5510	1.3926	2.4866	3.3008	2.7312	3.3009	2.5891	1.7960	2.3594	1.0847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	119.846	H1	C3	N9	125.003
C2	C7	H4	110.399	C2	C7	H5	111.254
C2	C7	H6	110.399	C2	N9	C3	112.135
C2	C11	S8	111.128	C2	C11	H10	128.436
C3	S8	C11	86.929	H4	C7	H5	108.659
H4	C7	H6	107.360	H5	C7	H6	108.660
C7	C2	N9	119.372	C7	C2	C11	125.971
S8	C3	N9	115.151	S8	C11	H10	120.436
N9	C2	C11	114.657

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

using model chemistry: B1B95/CEP-31G

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	0.304
2	C	-0.362
3	C	-0.535
4	H	0.156
5	H	0.158
6	H	0.156
7	C	-0.342
8	S	0.187
9	N	0.313
10	H	0.336
11	C	-0.371

	x	y	z	Total
	0.069	-1.303	-0.000	1.305
CHELPG
AIM
ESP

	x	y	z
x	11.960	0.434	0.000
y	0.434	9.770	0.000
z	0.000	0.000	4.412

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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