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	hartrees
Energy at 0K	-606.441541
Energy at 298.15K	-606.448014
HF Energy	-606.441541
Nuclear repulsion energy	276.153193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3405	3086	2.49
2	A	3365	3050	2.36
3	A	3248	2944	22.80
4	A	3227	2925	19.65
5	A	3173	2876	27.80
6	A	1737	1574	57.68
7	A	1622	1470	35.40
8	A	1603	1453	6.77
9	A	1593	1444	5.98
10	A	1538	1394	1.95
11	A	1461	1324	27.49
12	A	1364	1236	0.72
13	A	1256	1138	6.80
14	A	1165	1056	2.12
15	A	1103	1000	5.53
16	A	1019	924	21.43
17	A	969	879	25.66
18	A	930	843	36.13
19	A	904	819	5.56
20	A	851	771	21.95
21	A	724	657	1.74
22	A	719	652	0.58
23	A	593	537	1.82
24	A	525	476	6.07
25	A	357	323	2.71
26	A	252	229	4.83
27	A	159	144	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.548	1.998	0.001
C2	-0.931	-0.041	0.000
C3	0.909	1.140	0.001
H4	-2.834	0.333	0.873
H5	-2.732	-1.189	-0.000
H6	-2.834	0.334	-0.874
C7	-2.420	-0.154	-0.000
S8	1.541	-0.447	-0.000
N9	-0.361	1.209	-0.000
H10	-0.268	-2.105	0.001
C11	-0.059	-1.059	0.001

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2097	1.0695	4.7683	5.3364	4.7683	4.5140	2.4453	2.0656	4.4868	3.4535
C2	3.2097		2.1866	2.1274	2.1360	2.1274	1.4935	2.5044	1.3740	2.1674	1.3395
C3	1.0695	2.1866		3.9276	4.3226	3.9277	3.5719	1.7085	1.2721	3.4521	2.4028
H4	4.7683	2.1274	3.9276		1.7580	1.7474	1.0827	4.5288	2.7653	3.6454	3.2245
H5	5.3364	2.1360	4.3226	1.7580		1.7581	1.0809	4.3365	3.3724	2.6287	2.6759
H6	4.7683	2.1274	3.9277	1.7474	1.7581		1.0827	4.5285	2.7651	3.6460	3.2249
C7	4.5140	1.4935	3.5719	1.0827	1.0809	1.0827		3.9712	2.4694	2.9043	2.5278
S8	2.4453	2.5044	1.7085	4.5288	4.3365	4.5285	3.9712		2.5217	2.4533	1.7127
N9	2.0656	1.3740	1.2721	2.7653	3.3724	2.7651	2.4694	2.5217		3.3152	2.2877
H10	4.4868	2.1674	3.4521	3.6454	2.6287	3.6460	2.9043	2.4533	3.3152		1.0668
C11	3.4535	1.3395	2.4028	3.2245	2.6759	3.2249	2.5278	1.7127	2.2877	1.0668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	121.639	H1	C3	N9	123.575
C2	C7	H4	110.318	C2	C7	H5	111.129
C2	C7	H6	110.322	C2	N9	C3	111.397
C2	C11	S8	109.664	C2	C11	H10	128.144
C3	S8	C11	89.226	H4	C7	H5	108.691
H4	C7	H6	107.594	H5	C7	H6	108.693
C7	C2	N9	118.837	C7	C2	C11	126.236
S8	C3	N9	114.786	S8	C11	H10	122.192
N9	C2	C11	114.927

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

using model chemistry: HF/Def2TZVPP

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	0.086
2	C	0.109
3	C	0.080
4	H	0.075
5	H	0.064
6	H	0.075
7	C	-0.179
8	S	0.109
9	N	-0.395
10	H	0.093
11	C	-0.117

	x	y	z	Total
	0.171	-1.161	0.000	1.173
CHELPG
AIM
ESP

	x	y	z
x	12.068	-0.351	0.000
y	-0.351	9.920	0.000
z	0.000	0.000	6.433

<r²>	176.974
(<r²>)^1/2	13.303

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

using model chemistry: HF/Def2TZVPP

States and conformations

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