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	hartrees
Energy at 0K	-605.108565
Energy at 298.15K	-605.114581
Nuclear repulsion energy	268.526670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3188	3.10
2	A	3285	3158	0.77
3	A	3157	3035	8.09
4	A	3125	3004	8.61
5	A	3065	2946	11.98
6	A	1592	1531	9.20
7	A	1538	1478	9.11
8	A	1530	1471	18.59
9	A	1498	1440	53.98
10	A	1460	1403	13.19
11	A	1311	1260	12.10
12	A	1231	1183	4.93
13	A	1172	1127	3.96
14	A	1113	1070	14.06
15	A	1052	1011	13.20
16	A	900	865	9.61
17	A	859	825	75.71
18	A	837	805	35.70
19	A	810	779	0.02
20	A	769	739	12.90
21	A	666	640	0.17
22	A	607	583	13.88
23	A	543	522	9.68
24	A	478	459	4.79
25	A	327	314	2.45
26	A	235	226	5.00
27	A	117	113	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.534	2.078	0.000
C2	-0.971	-0.051	-0.000
C3	0.885	1.216	0.000
H4	-2.885	0.298	0.886
H5	-2.757	-1.243	-0.001
H6	-2.885	0.300	-0.885
C7	-2.462	-0.190	0.000
S8	1.614	-0.463	0.000
N9	-0.408	1.238	-0.000
H10	-0.272	-2.128	-0.000
C11	-0.071	-1.070	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2871	1.0786	4.8456	5.4260	4.8449	4.5950	2.5418	2.1155	4.5774	3.5332
C2	3.2871		2.2470	2.1380	2.1476	2.1379	1.4980	2.6176	1.4064	2.1918	1.3595
C3	1.0786	2.2470		3.9799	4.3946	3.9795	3.6307	1.8308	1.2928	3.5390	2.4780
H4	4.8456	2.1380	3.9799		1.7829	1.7708	1.0964	4.6483	2.7938	3.6741	3.2520
H5	5.4260	2.1476	4.3946	1.7829		1.7830	1.0935	4.4402	3.4169	2.6376	2.6916
H6	4.8449	2.1379	3.9795	1.7708	1.7830		1.0964	4.6486	2.7930	3.6751	3.2526
C7	4.5950	1.4980	3.6307	1.0964	1.0935	1.0964		4.0856	2.5022	2.9244	2.5480
S8	2.5418	2.6176	1.8308	4.6483	4.4402	4.6486	4.0856		2.6422	2.5163	1.7911
N9	2.1155	1.4064	1.2928	2.7938	3.4169	2.7930	2.5022	2.6422		3.3690	2.3323
H10	4.5774	2.1918	3.5390	3.6741	2.6376	3.6751	2.9244	2.5163	3.3690		1.0773
C11	3.5332	1.3595	2.4780	3.2520	2.6916	3.2526	2.5480	1.7911	2.3323	1.0773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	119.518	H1	C3	N9	126.044
C2	C7	H4	110.028	C2	C7	H5	110.973
C2	C7	H6	110.026	C2	N9	C3	112.639
C2	C11	S8	111.635	C2	C11	H10	127.790
C3	S8	C11	86.333	H4	C7	H5	109.012
H4	C7	H6	107.714	H5	C7	H6	109.016
C7	C2	N9	118.941	C7	C2	C11	126.104
S8	C3	N9	114.438	S8	C11	H10	120.575
N9	C2	C11	114.955

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

using model chemistry: B3PW91/3-21G

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	0.272
2	C	0.273
3	C	-0.271
4	H	0.246
5	H	0.220
6	H	0.246
7	C	-0.655
8	S	0.509
9	N	-0.473
10	H	0.259
11	C	-0.626

	x	y	z	Total
	-0.320	-0.964	0.000	1.015
CHELPG
AIM
ESP

<r²>	184.639
(<r²>)^1/2	13.588

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

using model chemistry: B3PW91/3-21G

States and conformations

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