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	hartrees
Energy at 0K	-44.476813
Energy at 298.15K	-44.483213
Nuclear repulsion energy	110.203704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3094	2.91
2	A	3394	3067	5.33
3	A	3279	2962	33.08
4	A	3262	2947	30.88
5	A	3196	2887	39.01
6	A	1731	1564	50.39
7	A	1629	1471	56.68
8	A	1615	1459	2.62
9	A	1608	1453	5.49
10	A	1546	1397	1.87
11	A	1459	1318	27.64
12	A	1360	1228	1.30
13	A	1255	1134	7.99
14	A	1160	1048	1.34
15	A	1102	995	4.72
16	A	1013	915	24.59
17	A	955	863	30.97
18	A	928	839	34.30
19	A	898	812	7.08
20	A	839	758	28.06
21	A	720	650	1.97
22	A	700	633	1.41
23	A	588	531	3.09
24	A	509	460	5.62
25	A	348	315	2.51
26	A	247	223	5.15
27	A	154	139	0.46

Atom	x (Å)	y (Å)	z (Å)
H1	-2.085	-1.692	-0.001
C2	0.646	0.036	-0.000
C3	-1.339	-0.917	0.000
H4	2.499	-0.583	0.878
H5	2.596	0.944	-0.001
H6	2.499	-0.586	-0.877
C7	2.152	-0.046	0.000
S8	-1.795	0.759	0.000
N9	-0.082	-1.150	-0.000
H10	0.234	2.179	-0.000
C11	-0.101	1.161	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2323	1.0757	4.7974	5.3723	4.7964	4.5459	2.4684	2.0754	4.5125	3.4746
C2	3.2323		2.2025	2.1416	2.1506	2.1416	1.5081	2.5463	1.3920	2.1820	1.3503
C3	1.0757	2.2025		3.9514	4.3531	3.9508	3.5984	1.7372	1.2789	3.4728	2.4184
H4	4.7974	2.1416	3.9514		1.7649	1.7546	1.0862	4.5839	2.7842	3.6783	3.2516
H5	5.3723	2.1506	4.3531	1.7649		1.7649	1.0848	4.3950	3.3994	2.6652	2.7060
H6	4.7964	2.1416	3.9508	1.7546	1.7649		1.0862	4.5842	2.7832	3.6794	3.2524
C7	4.5459	1.5081	3.5984	1.0862	1.0848	1.0862		4.0286	2.4920	2.9374	2.5562
S8	2.4684	2.5463	1.7372	4.5839	4.3950	4.5842	4.0286		2.5656	2.4765	1.7407
N9	2.0754	1.3920	1.2789	2.7842	3.3994	2.7832	2.4920	2.5656		3.3440	2.3109
H10	4.5125	2.1820	3.4728	3.6783	2.6652	3.6794	2.9374	2.4765	3.3440		1.0721
C11	3.4746	1.3503	2.4184	3.2516	2.7060	3.2524	2.5562	1.7407	2.3109	1.0721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.878	H1	C3	N9	123.401
C2	C7	H4	110.223	C2	C7	H5	111.028
C2	C7	H6	110.222	C2	N9	C3	111.030
C2	C11	S8	110.296	C2	C11	H10	128.140
C3	S8	C11	88.112	H4	C7	H5	108.769
H4	C7	H6	107.746	H5	C7	H6	108.771
C7	C2	N9	118.415	C7	C2	C11	126.743
S8	C3	N9	115.721	S8	C11	H10	121.564
N9	C2	C11	114.841

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

using model chemistry: HF/CEP-121G*

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	0.242
2	C	0.057
3	C	-0.170
4	H	0.182
5	H	0.174
6	H	0.182
7	C	-0.591
8	S	-0.006
9	N	-0.061
10	H	0.275
11	C	-0.283

	x	y	z	Total
	-0.016	1.153	-0.000	1.153
CHELPG
AIM
ESP

	x	y	z
x	11.423	-0.696	0.000
y	-0.696	9.729	-0.000
z	0.000	-0.000	5.758

<r²>	125.736
(<r²>)^1/2	11.213

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

using model chemistry: HF/CEP-121G*

States and conformations

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