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	hartrees
Energy at 0K	-608.291500
Energy at 298.15K	-608.297672
HF Energy	-608.291500
Nuclear repulsion energy	273.691217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3142	1.46
2	A	3262	3107	0.27
3	A	3163	3013	13.82
4	A	3151	3002	10.63
5	A	3073	2927	23.93
6	A	1612	1536	38.90
7	A	1515	1443	52.68
8	A	1501	1430	6.28
9	A	1487	1416	8.53
10	A	1430	1362	8.32
11	A	1380	1315	14.71
12	A	1263	1203	0.93
13	A	1187	1131	4.14
14	A	1074	1023	3.22
15	A	1026	977	7.12
16	A	965	919	13.16
17	A	905	862	33.44
18	A	854	814	9.25
19	A	846	806	39.01
20	A	736	701	20.13
21	A	689	657	1.67
22	A	661	630	0.04
23	A	566	539	1.72
24	A	492	468	3.33
25	A	340	324	2.96
26	A	235	224	5.15
27	A	139	132	0.60

Atom	x (Å)	y (Å)	z (Å)
H1	1.565	2.019	0.001
C2	-0.948	-0.037	0.000
C3	0.913	1.155	0.001
H4	-2.863	0.319	0.882
H5	-2.742	-1.217	-0.000
H6	-2.863	0.319	-0.883
C7	-2.438	-0.168	-0.000
S8	1.560	-0.450	-0.001
N9	-0.383	1.223	-0.000
H10	-0.248	-2.126	0.002
C11	-0.049	-1.064	0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2469	1.0828	4.8245	5.3876	4.8248	4.5620	2.4689	2.1048	4.5245	3.4798
C2	3.2469		2.2097	2.1386	2.1477	2.1387	1.4965	2.5414	1.3810	2.2026	1.3647
C3	1.0828	2.2097		3.9666	4.3573	3.9669	3.6031	1.7299	1.2984	3.4802	2.4180
H4	4.8245	2.1386	3.9666		1.7760	1.7654	1.0938	4.5753	2.7830	3.6861	3.2571
H5	5.3876	2.1477	4.3573	1.7760		1.7760	1.0924	4.3698	3.3941	2.6536	2.6976
H6	4.8248	2.1387	3.9669	1.7654	1.7760		1.0938	4.5748	2.7828	3.6868	3.2576
C7	4.5620	1.4965	3.6031	1.0938	1.0924	1.0938		4.0083	2.4817	2.9374	2.5521
S8	2.4689	2.5414	1.7299	4.5753	4.3698	4.5748	4.0083		2.5644	2.4659	1.7219
N9	2.1048	1.3810	1.2984	2.7830	3.3941	2.7828	2.4817	2.5644		3.3520	2.3116
H10	4.5245	2.2026	3.4802	3.6861	2.6536	3.6868	2.9374	2.4659	3.3520		1.0807
C11	3.4798	1.3647	2.4180	3.2571	2.6976	3.2576	2.5521	1.7219	2.3116	1.0807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	121.012	H1	C3	N9	123.995
C2	C7	H4	110.340	C2	C7	H5	111.147
C2	C7	H6	110.342	C2	N9	C3	111.080
C2	C11	S8	110.311	C2	C11	H10	128.133
C3	S8	C11	88.934	H4	C7	H5	108.651
H4	C7	H6	107.613	H5	C7	H6	108.652
C7	C2	N9	119.133	C7	C2	C11	126.185
S8	C3	N9	114.992	S8	C11	H10	121.556
N9	C2	C11	114.682

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.189
2	C	-0.086
3	C	-0.041
4	H	0.182
5	H	0.156
6	H	0.182
7	C	-0.673
8	S	0.093
9	N	-0.126
10	H	0.192
11	C	-0.068

	x	y	z	Total
	0.253	-1.357	0.000	1.381
CHELPG
AIM
ESP

	x	y	z
x	12.467	-0.446	0.000
y	-0.446	10.504	0.000
z	0.000	0.000	6.679

<r²>	179.295
(<r²>)^1/2	13.390

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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