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	hartrees
Energy at 0K	-608.315831
Energy at 298.15K	-608.321913
Nuclear repulsion energy	274.234412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	3145	1.69
2	A	3256	3109	0.91
3	A	3171	3027	12.04
4	A	3143	3001	11.07
5	A	3072	2933	19.53
6	A	1601	1528	35.25
7	A	1516	1447	43.04
8	A	1492	1424	6.98
9	A	1482	1415	6.15
10	A	1417	1353	4.59
11	A	1376	1314	13.52
12	A	1265	1207	1.10
13	A	1170	1117	3.59
14	A	1060	1012	5.05
15	A	1015	969	10.06
16	A	959	916	14.73
17	A	904	863	28.47
18	A	850	811	12.54
19	A	823	786	38.28
20	A	739	705	9.05
21	A	682	652	1.25
22	A	652	623	0.36
23	A	561	535	1.84
24	A	491	469	2.02
25	A	331	316	2.44
26	A	234	223	3.90
27	A	125	119	0.50

Atom	x (Å)	y (Å)	z (Å)
H1	-1.556	2.017	-0.000
C2	0.946	-0.036	0.000
C3	-0.904	1.153	-0.000
H4	2.863	0.309	-0.880
H5	2.733	-1.223	0.000
H6	2.863	0.310	0.880
C7	2.433	-0.175	0.000
S8	-1.561	-0.446	0.000
N9	0.390	1.222	0.000
H10	0.237	-2.121	-0.001
C11	0.043	-1.060	-0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2366	1.0823	4.8182	5.3750	4.8181	4.5511	2.4632	2.1022	4.5097	3.4670
C2	3.2366		2.1991	2.1369	2.1450	2.1369	1.4927	2.5411	1.3756	2.2028	1.3654
C3	1.0823	2.1991		3.9588	4.3440	3.9588	3.5908	1.7295	1.2957	3.4674	2.4067
H4	4.8182	2.1369	3.9588		1.7721	1.7594	1.0927	4.5739	2.7788	3.6848	3.2557
H5	5.3750	2.1450	4.3440	1.7721		1.7721	1.0903	4.3638	3.3864	2.6527	2.6949
H6	4.8181	2.1369	3.9588	1.7594	1.7721		1.0927	4.5738	2.7785	3.6855	3.2562
C7	4.5511	1.4927	3.5908	1.0927	1.0903	1.0927		4.0031	2.4746	2.9342	2.5481
S8	2.4632	2.5411	1.7295	4.5739	4.3638	4.5738	4.0031		2.5677	2.4574	1.7174
N9	2.1022	1.3756	1.2957	2.7788	3.3864	2.7785	2.4746	2.5677		3.3471	2.3081
H10	4.5097	2.2028	3.4674	3.6848	2.6527	3.6855	2.9342	2.4574	3.3471		1.0793
C11	3.4670	1.3654	2.4067	3.2557	2.6949	3.2562	2.5481	1.7174	2.3081	1.0793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.577	H1	C3	N9	124.011
C2	C7	H4	110.535	C2	C7	H5	111.331
C2	C7	H6	110.536	C2	N9	C3	110.787
C2	C11	S8	110.513	C2	C11	H10	128.218
C3	S8	C11	88.564	H4	C7	H5	108.540
H4	C7	H6	107.232	H5	C7	H6	108.543
C7	C2	N9	119.193	C7	C2	C11	126.083
S8	C3	N9	115.412	S8	C11	H10	121.268
N9	C2	C11	114.723

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	0.159
2	C	0.248
3	C	-0.109
4	H	0.149
5	H	0.125
6	H	0.149
7	C	-0.391
8	S	0.269
9	N	-0.387
10	H	0.154
11	C	-0.366

	x	y	z	Total
	-0.119	-1.174	0.000	1.180
CHELPG
AIM
ESP

	x	y	z
x	11.677	0.218	0.000
y	0.218	9.413	0.000
z	0.000	0.000	4.942

<r²>	178.118
(<r²>)^1/2	13.346

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)