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	hartrees
Energy at 0K	-608.311998
Energy at 298.15K	-608.317936
HF Energy	-608.311998
Nuclear repulsion energy	271.993729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3155	1.73
2	A	3168	3122	2.29
3	A	3074	3030	19.29
4	A	3040	2997	19.25
5	A	2983	2941	30.01
6	A	1526	1504	26.61
7	A	1456	1435	25.56
8	A	1449	1429	7.13
9	A	1437	1417	32.29
10	A	1384	1364	2.90
11	A	1310	1291	13.14
12	A	1223	1206	2.08
13	A	1136	1119	4.28
14	A	1038	1023	2.55
15	A	996	982	8.77
16	A	927	914	15.12
17	A	861	849	32.74
18	A	795	784	10.46
19	A	769	758	47.74
20	A	693	683	7.37
21	A	648	639	2.92
22	A	633	624	0.25
23	A	549	541	2.45
24	A	476	469	2.02
25	A	329	325	2.49
26	A	223	220	4.31
27	A	119	117	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.561	2.035	-0.000
C2	-0.957	-0.036	-0.000
C3	0.906	1.170	-0.000
H4	-2.881	0.307	0.884
H5	-2.748	-1.233	-0.000
H6	-2.881	0.308	-0.884
C7	-2.450	-0.180	0.000
S8	1.577	-0.451	0.000
N9	-0.396	1.230	0.000
H10	-0.233	-2.132	-0.000
C11	-0.046	-1.066	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2604	1.0855	4.8474	5.4078	4.8471	4.5816	2.4862	2.1161	4.5372	3.4929
C2	3.2604		2.2190	2.1453	2.1538	2.1453	1.4999	2.5674	1.3849	2.2173	1.3746
C3	1.0855	2.2190		3.9831	4.3726	3.9829	3.6167	1.7541	1.3031	3.4929	2.4300
H4	4.8474	2.1453	3.9831		1.7812	1.7676	1.0975	4.6076	2.7943	3.7075	3.2718
H5	5.4078	2.1538	4.3726	1.7812		1.7812	1.0947	4.3947	3.4052	2.6704	2.7066
H6	4.8471	2.1453	3.9829	1.7676	1.7812		1.0975	4.6077	2.7940	3.7077	3.2720
C7	4.5816	1.4999	3.6167	1.0975	1.0947	1.0975		4.0359	2.4909	2.9542	2.5620
S8	2.4862	2.5674	1.7541	4.6076	4.3947	4.6077	4.0359		2.5918	2.4705	1.7358
N9	2.1161	1.3849	1.3031	2.7943	3.4052	2.7940	2.4909	2.5918		3.3661	2.3224
H10	4.5372	2.2173	3.4929	3.7075	2.6704	3.7077	2.9542	2.4705	3.3661		1.0824
C11	3.4929	1.3746	2.4300	3.2718	2.7066	3.2720	2.5620	1.7358	2.3224	1.0824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.674	H1	C3	N9	124.400
C2	C7	H4	110.389	C2	C7	H5	111.336
C2	C7	H6	110.391	C2	N9	C3	111.269
C2	C11	S8	110.570	C2	C11	H10	128.404
C3	S8	C11	88.719	H4	C7	H5	108.622
H4	C7	H6	107.367	H5	C7	H6	108.624
C7	C2	N9	119.359	C7	C2	C11	126.126
S8	C3	N9	114.926	S8	C11	H10	121.026
N9	C2	C11	114.515

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

using model chemistry: B97D3/6-311G**

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	0.137
2	C	0.081
3	C	-0.100
4	H	0.128
5	H	0.107
6	H	0.128
7	C	-0.240
8	S	0.222
9	N	-0.276
10	H	0.132
11	C	-0.321

	x	y	z	Total
	0.069	-1.111	0.000	1.114
CHELPG
AIM
ESP

	x	y	z
x	12.901	-0.347	0.000
y	-0.347	10.247	0.000
z	0.000	0.000	5.330

<r²>	181.019
(<r²>)^1/2	13.454

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

using model chemistry: B97D3/6-311G**

States and conformations

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