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	hartrees
Energy at 0K	-608.355464
Energy at 298.15K	-608.361587
Nuclear repulsion energy	273.545310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3150	2.14
2	A	3250	3114	0.13
3	A	3176	3043	9.89
4	A	3145	3014	8.26
5	A	3069	2941	21.15
6	A	1602	1535	39.21
7	A	1515	1452	36.38
8	A	1463	1402	10.76
9	A	1451	1391	7.35
10	A	1403	1344	7.38
11	A	1370	1313	11.37
12	A	1250	1198	1.23
13	A	1157	1108	3.22
14	A	1052	1008	4.90
15	A	1009	967	10.59
16	A	962	922	12.92
17	A	900	863	29.34
18	A	846	811	9.98
19	A	823	789	36.52
20	A	739	708	10.15
21	A	686	657	1.03
22	A	660	633	0.16
23	A	564	541	1.68
24	A	495	474	2.43
25	A	336	322	2.61
26	A	235	225	4.24
27	A	128	123	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.557	2.028	0.000
C2	-0.949	-0.036	-0.000
C3	0.903	1.157	0.000
H4	-2.867	0.314	0.885
H5	-2.740	-1.229	-0.001
H6	-2.868	0.315	-0.884
C7	-2.435	-0.176	0.000
S8	1.566	-0.446	-0.000
N9	-0.393	1.223	-0.000
H10	-0.238	-2.133	-0.000
C11	-0.044	-1.064	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2467	1.0898	4.8268	5.3921	4.8263	4.5600	2.4744	2.1094	4.5314	3.4818
C2	3.2467		2.2025	2.1417	2.1521	2.1417	1.4928	2.5479	1.3769	2.2136	1.3689
C3	1.0898	2.2025		3.9632	4.3545	3.9628	3.5938	1.7348	1.2971	3.4815	2.4138
H4	4.8268	2.1417	3.9632		1.7836	1.7687	1.0996	4.5843	2.7810	3.6990	3.2637
H5	5.3921	2.1521	4.3545	1.7836		1.7836	1.0969	4.3766	3.3948	2.6604	2.7011
H6	4.8263	2.1417	3.9628	1.7687	1.7836		1.0996	4.5845	2.7804	3.6999	3.2642
C7	4.5600	1.4928	3.5938	1.0996	1.0969	1.0996		4.0102	2.4754	2.9425	2.5507
S8	2.4744	2.5479	1.7348	4.5843	4.3766	4.5845	4.0102		2.5737	2.4693	1.7243
N9	2.1094	1.3769	1.2971	2.7810	3.3948	2.7804	2.4754	2.5737		3.3595	2.3134
H10	4.5314	2.2136	3.4815	3.6990	2.6604	3.6999	2.9425	2.4693	3.3595		1.0864
C11	3.4818	1.3689	2.4138	3.2637	2.7011	3.2642	2.5507	1.7243	2.3134	1.0864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.610	H1	C3	N9	123.969
C2	C7	H4	110.487	C2	C7	H5	111.493
C2	C7	H6	110.486	C2	N9	C3	110.875
C2	C11	S8	110.385	C2	C11	H10	128.357
C3	S8	C11	88.503	H4	C7	H5	108.583
H4	C7	H6	107.070	H5	C7	H6	108.588
C7	C2	N9	119.165	C7	C2	C11	126.019
S8	C3	N9	115.421	S8	C11	H10	121.258
N9	C2	C11	114.816

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

using model chemistry: mPW1PW91/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	0.056
2	C	0.009
3	C	-0.022
4	H	0.066
5	H	0.041
6	H	0.066
7	C	0.008
8	S	0.134
9	N	-0.215
10	H	0.038
11	C	-0.181

	x	y	z	Total
	0.137	-1.107	0.000	1.116
CHELPG
AIM
ESP

<r²>	178.927
(<r²>)^1/2	13.376

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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