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	hartrees
Energy at 0K	-608.371451
Energy at 298.15K	-608.377593
Nuclear repulsion energy	273.541756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3149	1.57
2	A	3254	3118	0.17
3	A	3167	3035	11.61
4	A	3137	3006	9.75
5	A	3064	2936	21.22
6	A	1594	1528	40.38
7	A	1502	1439	38.40
8	A	1467	1405	10.66
9	A	1456	1395	7.23
10	A	1400	1341	6.91
11	A	1367	1310	9.40
12	A	1252	1200	1.13
13	A	1162	1113	3.54
14	A	1051	1007	2.31
15	A	1011	969	8.51
16	A	960	920	12.44
17	A	900	862	29.71
18	A	848	812	10.81
19	A	826	791	37.35
20	A	736	705	13.03
21	A	684	656	1.07
22	A	657	629	0.11
23	A	563	540	1.14
24	A	493	472	3.12
25	A	337	323	2.75
26	A	237	227	4.46
27	A	133	128	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.562	2.025	0.000
C2	-0.951	-0.036	-0.000
C3	0.907	1.157	-0.000
H4	-2.867	0.315	0.885
H5	-2.738	-1.225	-0.001
H6	-2.867	0.316	-0.884
C7	-2.438	-0.172	0.000
S8	1.565	-0.448	0.000
N9	-0.389	1.222	-0.000
H10	-0.238	-2.132	-0.000
C11	-0.046	-1.064	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2498	1.0873	4.8293	5.3899	4.8289	4.5636	2.4725	2.1100	4.5297	3.4827
C2	3.2498		2.2078	2.1397	2.1466	2.1397	1.4934	2.5489	1.3772	2.2136	1.3691
C3	1.0873	2.2078		3.9668	4.3543	3.9665	3.5994	1.7342	1.2978	3.4824	2.4172
H4	4.8293	2.1397	3.9668		1.7814	1.7683	1.0974	4.5832	2.7828	3.6990	3.2620
H5	5.3899	2.1466	4.3543	1.7814		1.7814	1.0947	4.3721	3.3915	2.6589	2.6960
H6	4.8289	2.1397	3.9665	1.7683	1.7814		1.0974	4.5834	2.7824	3.6995	3.2624
C7	4.5636	1.4934	3.5994	1.0974	1.0947	1.0974		4.0120	2.4779	2.9459	2.5521
S8	2.4725	2.5489	1.7342	4.5832	4.3721	4.5834	4.0120		2.5697	2.4671	1.7252
N9	2.1100	1.3772	1.2978	2.7828	3.3915	2.7824	2.4779	2.5697		3.3567	2.3112
H10	4.5297	2.2136	3.4824	3.6990	2.6589	3.6995	2.9459	2.4671	3.3567		1.0847
C11	3.4827	1.3691	2.4172	3.2620	2.6960	3.2624	2.5521	1.7252	2.3112	1.0847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.675	H1	C3	N9	124.190
C2	C7	H4	110.425	C2	C7	H5	111.137
C2	C7	H6	110.424	C2	N9	C3	111.214
C2	C11	S8	110.391	C2	C11	H10	128.502
C3	S8	C11	88.651	H4	C7	H5	108.701
H4	C7	H6	107.346	H5	C7	H6	108.703
C7	C2	N9	119.303	C7	C2	C11	126.089
S8	C3	N9	115.135	S8	C11	H10	121.106
N9	C2	C11	114.608

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

using model chemistry: mPW1PW91/aug-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	-0.296
2	C	0.155
3	C	0.258
4	H	-0.011
5	H	-0.140
6	H	-0.012
7	C	0.334
8	S	0.305
9	N	-0.423
10	H	-0.535
11	C	0.364

	x	y	z	Total
	0.127	-1.279	0.000	1.285
CHELPG
AIM
ESP

	x	y	z
x	13.582	-0.278	-0.000
y	-0.278	11.110	0.000
z	-0.000	0.000	7.328

<r²>	179.353
(<r²>)^1/2	13.392

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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