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	hartrees
Energy at 0K	-599.123557
Energy at 298.15K	-599.129223
Nuclear repulsion energy	269.476125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3485	3121	19.05
2	A	3472	3109	0.99
3	A	3446	3086	20.18
4	A	3440	3081	0.73
5	A	3289	2946	0.19
6	A	1674	1499	7.18
7	A	1620	1451	10.69
8	A	1616	1447	6.60
9	A	1518	1360	7.61
10	A	1512	1354	14.99
11	A	1380	1236	14.66
12	A	1292	1157	0.06
13	A	1218	1091	1.32
14	A	1118	1001	11.49
15	A	1065	954	14.25
16	A	975	873	9.53
17	A	944	845	0.62
18	A	899	805	10.83
19	A	821	736	23.99
20	A	791	709	0.54
21	A	713	639	0.87
22	A	631	565	0.02
23	A	587	526	1.61
24	A	488	437	0.39
25	A	323	289	2.87
26	A	236	212	3.88
27	A	87	78	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	1.602	2.028	-0.000
C2	-0.962	-0.036	0.000
C3	0.926	1.161	-0.000
H4	-2.906	0.284	0.891
H5	-2.739	-1.261	-0.001
H6	-2.906	0.286	-0.889
C7	-2.466	-0.195	0.000
S8	1.584	-0.463	-0.000
N9	-0.408	1.284	0.000
H10	-0.255	-2.133	-0.000
C11	-0.045	-1.060	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2915	1.0990	4.9143	5.4455	4.9135	4.6353	2.4910	2.1431	4.5558	3.4987
C2	3.2915		2.2356	2.1616	2.1576	2.1616	1.5119	2.5820	1.4317	2.2127	1.3746
C3	1.0990	2.2356		4.0300	4.3924	4.0295	3.6526	1.7530	1.3393	3.4991	2.4235
H4	4.9143	2.1616	4.0300		1.7915	1.7800	1.1029	4.6379	2.8338	3.6962	3.2840
H5	5.4455	2.1576	4.3924	1.7915		1.7916	1.1000	4.3959	3.4507	2.6327	2.7017
H6	4.9135	2.1616	4.0295	1.7800	1.7916		1.1029	4.6382	2.8329	3.6974	3.2847
C7	4.6353	1.5119	3.6526	1.1029	1.1000	1.1029		4.0588	2.5341	2.9399	2.5709
S8	2.4910	2.5820	1.7530	4.6379	4.3959	4.6382	4.0588		2.6499	2.4836	1.7344
N9	2.1431	1.4317	1.3393	2.8338	3.4507	2.8329	2.5341	2.6499		3.4201	2.3715
H10	4.5558	2.2127	3.4991	3.6962	2.6327	3.6974	2.9399	2.4836	3.4201		1.0935
C11	3.4987	1.3746	2.4235	3.2840	2.7017	3.2847	2.5709	1.7344	2.3715	1.0935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	119.961	H1	C3	N9	122.720
C2	C7	H4	110.546	C2	C7	H5	110.402
C2	C7	H6	110.543	C2	N9	C3	107.520
C2	C11	S8	111.780	C2	C11	H10	127.035
C3	S8	C11	88.039	H4	C7	H5	108.835
H4	C7	H6	107.604	H5	C7	H6	108.838
C7	C2	N9	118.807	C7	C2	C11	125.852
S8	C3	N9	117.320	S8	C11	H10	121.185
N9	C2	C11	115.341

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

using model chemistry: LSDA/STO-3G

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	0.113
2	C	0.037
3	C	-0.133
4	H	0.110
5	H	0.102
6	H	0.110
7	C	-0.281
8	S	0.286
9	N	-0.226
10	H	0.110
11	C	-0.228

	x	y	z	Total
	1.002	-1.702	0.000	1.975
CHELPG
AIM
ESP

	x	y	z
x	6.940	0.194	-0.000
y	0.194	5.599	0.000
z	-0.000	0.000	1.736

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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