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	hartrees
Energy at 0K	-608.157120
Energy at 298.15K	-608.163241
HF Energy	-607.817799
Nuclear repulsion energy	273.919871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3138	1.40
2	A	3240	3108	0.40
3	A	3144	3017	13.00
4	A	3120	2994	11.12
5	A	3060	2935	20.73
6	A	1562	1499	25.83
7	A	1496	1435	19.87
8	A	1491	1430	6.52
9	A	1455	1396	31.48
10	A	1421	1363	4.02
11	A	1348	1293	12.92
12	A	1257	1206	0.93
13	A	1166	1119	3.99
14	A	1072	1028	2.08
15	A	1021	979	6.96
16	A	949	910	15.79
17	A	891	855	28.59
18	A	837	803	10.27
19	A	824	791	39.18
20	A	742	712	9.37
21	A	676	649	1.23
22	A	658	631	0.24
23	A	558	536	1.25
24	A	495	475	2.54
25	A	334	320	2.45
26	A	234	224	4.13
27	A	129	124	0.46

Atom	x (Å)	y (Å)	z (Å)
H1	1.554	2.019	-0.000
C2	-0.949	-0.038	-0.000
C3	0.904	1.159	-0.000
H4	-2.862	0.309	0.879
H5	-2.735	-1.220	-0.001
H6	-2.862	0.310	-0.877
C7	-2.436	-0.175	0.000
S8	1.566	-0.448	0.000
N9	-0.392	1.223	0.000
H10	-0.239	-2.120	-0.001
C11	-0.046	-1.062	-0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2403	1.0781	4.8166	5.3748	4.8160	4.5534	2.4671	2.1021	4.5106	3.4719
C2	3.2403		2.2066	2.1335	2.1414	2.1334	1.4932	2.5477	1.3794	2.1991	1.3645
C3	1.0781	2.2066		3.9599	4.3479	3.9594	3.5967	1.7374	1.2975	3.4723	2.4157
H4	4.8166	2.1335	3.9599		1.7684	1.7558	1.0894	4.5767	2.7769	3.6813	3.2524
H5	5.3748	2.1414	4.3479	1.7684		1.7684	1.0875	4.3691	3.3855	2.6530	2.6929
H6	4.8160	2.1334	3.9594	1.7558	1.7684		1.0894	4.5772	2.7764	3.6817	3.2526
C7	4.5534	1.4932	3.5967	1.0894	1.0875	1.0894		4.0108	2.4767	2.9344	2.5489
S8	2.4671	2.5477	1.7374	4.5767	4.3691	4.5772	4.0108		2.5734	2.4599	1.7250
N9	2.1021	1.3794	1.2975	2.7769	3.3855	2.7764	2.4767	2.5734		3.3465	2.3110
H10	4.5106	2.1991	3.4723	3.6813	2.6530	3.6817	2.9344	2.4599	3.3465		1.0753
C11	3.4719	1.3645	2.4157	3.2524	2.6929	3.2526	2.5489	1.7250	2.3110	1.0753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.572	H1	C3	N9	124.219
C2	C7	H4	110.429	C2	C7	H5	111.178
C2	C7	H6	110.426	C2	N9	C3	110.997
C2	C11	S8	110.562	C2	C11	H10	128.282
C3	S8	C11	88.484	H4	C7	H5	108.653
H4	C7	H6	107.394	H5	C7	H6	108.655
C7	C2	N9	119.073	C7	C2	C11	126.178
S8	C3	N9	115.209	S8	C11	H10	121.156
N9	C2	C11	114.749

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.159
2	C	0.097
3	C	-0.077
4	H	0.109
5	H	0.094
6	H	0.109
7	C	-0.278
8	S	0.071
9	N	-0.200
10	H	0.157
11	C	-0.243

	x	y	z
x	12.798	-0.208	0.000
y	-0.208	10.355	0.000
z	0.000	0.000	6.045

<r²>	179.055
(<r²>)^1/2	13.381

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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