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	hartrees
Energy at 0K	-605.236240
Energy at 298.15K	-605.242217
Nuclear repulsion energy	267.689442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3308	3192	3.07
2	A	3275	3160	0.95
3	A	3143	3033	10.21
4	A	3110	3000	11.06
5	A	3059	2952	14.14
6	A	1590	1534	7.92
7	A	1546	1491	7.69
8	A	1534	1480	18.05
9	A	1494	1441	55.33
10	A	1466	1415	9.54
11	A	1303	1257	9.76
12	A	1228	1185	7.13
13	A	1165	1125	5.12
14	A	1117	1078	11.21
15	A	1055	1018	12.62
16	A	889	858	10.70
17	A	853	823	68.41
18	A	822	793	35.69
19	A	804	776	0.18
20	A	758	732	10.30
21	A	662	639	0.06
22	A	588	567	14.09
23	A	533	514	12.81
24	A	473	456	4.36
25	A	326	315	2.01
26	A	233	225	4.30
27	A	119	115	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	1.529	2.087	0.000
C2	-0.973	-0.055	-0.000
C3	0.881	1.226	0.000
H4	-2.892	0.296	0.885
H5	-2.765	-1.244	-0.001
H6	-2.892	0.298	-0.884
C7	-2.469	-0.192	0.000
S8	1.623	-0.464	0.000
N9	-0.410	1.240	-0.000
H10	-0.273	-2.130	-0.000
C11	-0.073	-1.072	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2933	1.0777	4.8513	5.4343	4.8507	4.6021	2.5529	2.1162	4.5859	3.5427
C2	3.2933		2.2531	2.1422	2.1507	2.1422	1.5025	2.6277	1.4112	2.1902	1.3583
C3	1.0777	2.2531		3.9852	4.4036	3.9848	3.6378	1.8458	1.2911	3.5488	2.4887
H4	4.8513	2.1422	3.9852		1.7814	1.7692	1.0957	4.6629	2.7987	3.6781	3.2558
H5	5.4343	2.1507	4.4036	1.7814		1.7815	1.0928	4.4561	3.4224	2.6444	2.6967
H6	4.8507	2.1422	3.9848	1.7692	1.7815		1.0957	4.6632	2.7980	3.6790	3.2563
C7	4.6021	1.5025	3.6378	1.0957	1.0928	1.0957		4.1008	2.5078	2.9289	2.5523
S8	2.5529	2.6277	1.8458	4.6629	4.4561	4.6632	4.1008		2.6523	2.5236	1.8020
N9	2.1162	1.4112	1.2911	2.7987	3.4224	2.7980	2.5078	2.6523		3.3722	2.3363
H10	4.5859	2.1902	3.5488	3.6781	2.6444	3.6790	2.9289	2.5236	3.3722		1.0762
C11	3.5427	1.3583	2.4887	3.2558	2.6967	3.2563	2.5523	1.8020	2.3363	1.0762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	119.339	H1	C3	N9	126.365
C2	C7	H4	110.090	C2	C7	H5	110.942
C2	C7	H6	110.088	C2	N9	C3	112.907
C2	C11	S8	111.736	C2	C11	H10	127.850
C3	S8	C11	86.034	H4	C7	H5	108.982
H4	C7	H6	107.680	H5	C7	H6	108.986
C7	C2	N9	118.757	C7	C2	C11	126.214
S8	C3	N9	114.296	S8	C11	H10	120.414
N9	C2	C11	115.029

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

using model chemistry: B3LYP/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	ESP
1	H	0.246	0.164
2	C	0.280	0.570
3	C	-0.228	0.089
4	H	0.222	0.217
5	H	0.197	0.178
6	H	0.222	0.217
7	C	-0.593	-0.737
8	S	0.471	-0.044
9	N	-0.467	-0.471
10	H	0.230	0.260
11	C	-0.580	-0.442

	x	y	z	Total
	-0.348	-0.905	0.000	0.970
CHELPG
AIM
ESP	-0.334	-0.842	-0.001	0.906

	x	y	z
x	11.323	-0.235	-0.003
y	-0.235	8.999	0.000
z	-0.003	0.000	3.955

<r²>	185.768
(<r²>)^1/2	13.630

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

using model chemistry: B3LYP/3-21G

States and conformations

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