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	hartrees
Energy at 0K	-608.306455
Energy at 298.15K	-608.312546
Nuclear repulsion energy	274.454269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3308	3141	1.52
2	A	3274	3108	1.20
3	A	3181	3020	12.86
4	A	3155	2995	11.40
5	A	3086	2929	19.83
6	A	1613	1531	34.10
7	A	1527	1450	48.54
8	A	1513	1436	3.28
9	A	1505	1429	6.56
10	A	1438	1366	3.84
11	A	1388	1317	14.66
12	A	1276	1211	1.06
13	A	1182	1122	3.70
14	A	1075	1021	5.09
15	A	1027	975	9.41
16	A	965	916	15.61
17	A	909	863	28.67
18	A	856	813	12.24
19	A	829	787	39.71
20	A	743	706	9.63
21	A	686	651	1.26
22	A	656	622	0.39
23	A	563	535	1.81
24	A	493	468	1.96
25	A	332	315	2.39
26	A	235	223	3.95
27	A	126	119	0.48

Atom	x (Å)	y (Å)	z (Å)
H1	-1.554	2.016	-0.000
C2	0.945	-0.036	0.000
C3	-0.903	1.151	-0.000
H4	2.862	0.310	-0.880
H5	2.732	-1.223	0.000
H6	2.862	0.310	0.880
C7	2.431	-0.174	0.000
S8	-1.560	-0.446	0.000
N9	0.389	1.221	0.000
H10	0.238	-2.120	-0.001
C11	0.043	-1.058	-0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2335	1.0821	4.8150	5.3715	4.8149	4.5472	2.4622	2.0990	4.5073	3.4644
C2	3.2335		2.1969	2.1371	2.1446	2.1371	1.4923	2.5389	1.3747	2.2008	1.3637
C3	1.0821	2.1969		3.9571	4.3413	3.9571	3.5882	1.7273	1.2940	3.4645	2.4038
H4	4.8150	2.1371	3.9571		1.7721	1.7598	1.0929	4.5719	2.7788	3.6825	3.2544
H5	5.3715	2.1446	4.3413	1.7721		1.7721	1.0906	4.3614	3.3854	2.6500	2.6934
H6	4.8149	2.1371	3.9571	1.7598	1.7721		1.0929	4.5718	2.7784	3.6832	3.2549
C7	4.5472	1.4923	3.5882	1.0929	1.0906	1.0929		4.0006	2.4735	2.9317	2.5464
S8	2.4622	2.5389	1.7273	4.5719	4.3614	4.5718	4.0006		2.5650	2.4566	1.7162
N9	2.0990	1.3747	1.2940	2.7788	3.3854	2.7784	2.4735	2.5650		3.3446	2.3058
H10	4.5073	2.2008	3.4645	3.6825	2.6500	3.6832	2.9317	2.4566	3.3446		1.0792
C11	3.4644	1.3637	2.4038	3.2544	2.6934	3.2549	2.5464	1.7162	2.3058	1.0792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.687	H1	C3	N9	123.856
C2	C7	H4	110.571	C2	C7	H5	111.312
C2	C7	H6	110.572	C2	N9	C3	110.773
C2	C11	S8	110.521	C2	C11	H10	128.175
C3	S8	C11	88.544	H4	C7	H5	108.507
H4	C7	H6	107.243	H5	C7	H6	108.510
C7	C2	N9	119.200	C7	C2	C11	126.095
S8	C3	N9	115.457	S8	C11	H10	121.303
N9	C2	C11	114.705

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

using model chemistry: B1B95/6-31G*

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	0.205
2	C	0.278
3	C	-0.165
4	H	0.190
5	H	0.169
6	H	0.190
7	C	-0.537
8	S	0.276
9	N	-0.381
10	H	0.202
11	C	-0.428

	x	y	z	Total
	-0.145	-1.184	0.000	1.193
CHELPG
AIM
ESP

	x	y	z
x	11.547	0.237	0.000
y	0.237	9.312	0.000
z	0.000	0.000	4.885

<r²>	177.911
(<r²>)^1/2	13.338

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

using model chemistry: B1B95/6-31G*

States and conformations

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