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	hartrees
Energy at 0K	-608.328803
Energy at 298.15K	-608.334918
Nuclear repulsion energy	273.974367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	3143	1.86
2	A	3268	3110	0.60
3	A	3178	3024	11.69
4	A	3151	2998	10.63
5	A	3079	2929	20.03
6	A	1607	1529	36.37
7	A	1521	1448	43.90
8	A	1500	1427	6.45
9	A	1491	1419	6.63
10	A	1428	1359	4.72
11	A	1381	1314	13.43
12	A	1272	1210	0.95
13	A	1178	1121	3.40
14	A	1069	1017	5.44
15	A	1023	973	9.68
16	A	965	918	15.30
17	A	905	861	29.87
18	A	851	810	12.15
19	A	829	789	39.95
20	A	743	707	10.11
21	A	686	653	1.45
22	A	658	626	0.35
23	A	565	538	1.91
24	A	495	471	2.25
25	A	336	319	2.60
26	A	235	224	4.07
27	A	127	121	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.556	2.020	0.000
C2	-0.947	-0.037	-0.000
C3	0.904	1.156	0.000
H4	-2.864	0.310	0.881
H5	-2.736	-1.222	-0.001
H6	-2.864	0.313	-0.879
C7	-2.434	-0.174	0.000
S8	1.563	-0.447	0.000
N9	-0.390	1.222	-0.000
H10	-0.238	-2.124	-0.000
C11	-0.044	-1.062	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2394	1.0824	4.8197	5.3787	4.8189	4.5533	2.4665	2.1027	4.5149	3.4720
C2	3.2394		2.2018	2.1378	2.1462	2.1378	1.4935	2.5434	1.3770	2.2041	1.3661
C3	1.0824	2.2018		3.9605	4.3479	3.9600	3.5933	1.7326	1.2956	3.4724	2.4115
H4	4.8197	2.1378	3.9605		1.7729	1.7601	1.0932	4.5767	2.7799	3.6872	3.2573
H5	5.3787	2.1462	4.3479	1.7729		1.7729	1.0908	4.3686	3.3884	2.6560	2.6971
H6	4.8189	2.1378	3.9600	1.7601	1.7729		1.0931	4.5770	2.7788	3.6886	3.2582
C7	4.5533	1.4935	3.5933	1.0932	1.0908	1.0931		4.0066	2.4758	2.9368	2.5498
S8	2.4665	2.5434	1.7326	4.5767	4.3686	4.5770	4.0066		2.5691	2.4608	1.7207
N9	2.1027	1.3770	1.2956	2.7799	3.3884	2.7788	2.4758	2.5691		3.3496	2.3103
H10	4.5149	2.2041	3.4724	3.6872	2.6560	3.6886	2.9368	2.4608	3.3496		1.0795
C11	3.4720	1.3661	2.4115	3.2573	2.6971	3.2582	2.5498	1.7207	2.3103	1.0795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.613	H1	C3	N9	124.068
C2	C7	H4	110.522	C2	C7	H5	111.345
C2	C7	H6	110.520	C2	N9	C3	110.906
C2	C11	S8	110.442	C2	C11	H10	128.263
C3	S8	C11	88.583	H4	C7	H5	108.545
H4	C7	H6	107.235	H5	C7	H6	108.550
C7	C2	N9	119.139	C7	C2	C11	126.112
S8	C3	N9	115.319	S8	C11	H10	121.295
N9	C2	C11	114.749

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

using model chemistry: mPW1PW91/6-31G**

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	0.172
2	C	0.261
3	C	-0.117
4	H	0.161
5	H	0.137
6	H	0.161
7	C	-0.429
8	S	0.273
9	N	-0.400
10	H	0.168
11	C	-0.386

	x	y	z	Total
	0.102	-1.172	0.000	1.176
CHELPG
AIM
ESP

<r²>	178.411
(<r²>)^1/2	13.357

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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