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	hartrees
Energy at 0K	-608.263687
Energy at 298.15K	-608.269774
Nuclear repulsion energy	274.222156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3146	1.72
2	A	3237	3112	0.67
3	A	3148	3026	11.39
4	A	3118	2998	9.78
5	A	3050	2933	20.69
6	A	1576	1515	37.95
7	A	1490	1433	40.20
8	A	1476	1419	3.86
9	A	1469	1412	5.70
10	A	1404	1349	2.38
11	A	1362	1309	13.05
12	A	1252	1204	1.56
13	A	1157	1112	3.71
14	A	1056	1015	4.07
15	A	1011	972	10.23
16	A	951	915	14.43
17	A	896	861	28.25
18	A	844	811	12.70
19	A	826	794	32.72
20	A	743	714	7.87
21	A	680	654	1.05
22	A	659	634	0.32
23	A	560	538	1.28
24	A	496	477	1.98
25	A	332	319	2.36
26	A	234	225	3.38
27	A	121	116	0.39

Atom	x (Å)	y (Å)	z (Å)
H1	1.563	2.016	0.000
C2	-0.945	-0.035	-0.000
C3	0.909	1.153	0.000
H4	-2.865	0.315	0.881
H5	-2.737	-1.221	-0.001
H6	-2.865	0.316	-0.881
C7	-2.434	-0.171	-0.000
S8	1.558	-0.447	-0.000
N9	-0.386	1.222	-0.000
H10	-0.236	-2.125	0.001
C11	-0.044	-1.062	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2404	1.0829	4.8247	5.3826	4.8245	4.5565	2.4635	2.1052	4.5148	3.4727
C2	3.2404		2.2023	2.1409	2.1488	2.1408	1.4946	2.5374	1.3753	2.2073	1.3668
C3	1.0829	2.2023		3.9649	4.3510	3.9648	3.5956	1.7272	1.2970	3.4721	2.4117
H4	4.8247	2.1409	3.9649		1.7753	1.7614	1.0949	4.5741	2.7824	3.6936	3.2605
H5	5.3826	2.1488	4.3510	1.7753		1.7754	1.0923	4.3647	3.3900	2.6602	2.6980
H6	4.8245	2.1408	3.9648	1.7614	1.7754		1.0949	4.5741	2.7820	3.6943	3.2609
C7	4.5565	1.4946	3.5956	1.0949	1.0923	1.0949		4.0016	2.4765	2.9408	2.5504
S8	2.4635	2.5374	1.7272	4.5741	4.3647	4.5741	4.0016		2.5625	2.4559	1.7162
N9	2.1052	1.3753	1.2970	2.7824	3.3900	2.7820	2.4765	2.5625		3.3498	2.3093
H10	4.5148	2.2073	3.4721	3.6936	2.6602	3.6943	2.9408	2.4559	3.3498		1.0798
C11	3.4727	1.3668	2.4117	3.2605	2.6980	3.2609	2.5504	1.7162	2.3093	1.0798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.749	H1	C3	N9	124.148
C2	C7	H4	110.583	C2	C7	H5	111.378
C2	C7	H6	110.583	C2	N9	C3	110.968
C2	C11	S8	110.269	C2	C11	H10	128.517
C3	S8	C11	88.915	H4	C7	H5	108.529
H4	C7	H6	107.103	H5	C7	H6	108.531
C7	C2	N9	119.232	C7	C2	C11	126.024
S8	C3	N9	115.104	S8	C11	H10	121.214
N9	C2	C11	114.744

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.167
2	C	0.317
3	C	-0.088
4	H	0.165
5	H	0.147
6	H	0.165
7	C	-0.535
8	S	0.010
9	N	-0.248
10	H	0.160
11	C	-0.261

	x	y	z	Total
	0.041	-1.142	0.000	1.143
CHELPG
AIM
ESP

	x	y	z
x	12.225	-0.204	0.003
y	-0.204	9.708	0.003
z	0.003	0.003	5.559

<r²>	178.060
(<r²>)^1/2	13.344

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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