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	hartrees
Energy at 0K	-601.350312
Energy at 298.15K	-601.356072
Nuclear repulsion energy	269.500702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3525	3112	14.52
2	A	3514	3103	0.14
3	A	3485	3077	0.00
4	A	3481	3074	11.93
5	A	3330	2940	0.34
6	A	1719	1518	4.59
7	A	1663	1468	6.21
8	A	1658	1464	3.69
9	A	1567	1384	20.21
10	A	1559	1376	1.18
11	A	1401	1237	17.10
12	A	1319	1164	0.42
13	A	1246	1100	3.20
14	A	1145	1011	7.30
15	A	1091	963	11.62
16	A	991	875	11.90
17	A	957	845	1.31
18	A	923	815	8.18
19	A	860	760	17.34
20	A	828	731	1.42
21	A	725	640	1.01
22	A	638	563	0.11
23	A	592	523	2.31
24	A	488	431	0.39
25	A	328	290	2.23
26	A	242	213	3.11
27	A	90	80	0.22

Atom	x (Å)	y (Å)	z (Å)
H1	1.598	2.023	-0.000
C2	-0.960	-0.042	-0.000
C3	0.927	1.156	-0.000
H4	-2.910	0.289	0.889
H5	-2.756	-1.252	-0.001
H6	-2.910	0.291	-0.887
C7	-2.474	-0.191	0.000
S8	1.585	-0.463	0.000
N9	-0.401	1.285	0.000
H10	-0.255	-2.129	-0.000
C11	-0.046	-1.058	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2878	1.0966	4.9113	5.4488	4.9105	4.6353	2.4863	2.1315	4.5472	3.4933
C2	3.2878		2.2352	2.1683	2.1659	2.1682	1.5213	2.5795	1.4396	2.2026	1.3667
C3	1.0966	2.2352		4.0326	4.4006	4.0321	3.6580	1.7479	1.3343	3.4915	2.4193
H4	4.9113	2.1683	4.0326		1.7858	1.7763	1.1002	4.6431	2.8416	3.6988	3.2870
H5	5.4488	2.1659	4.4006	1.7858		1.7858	1.0976	4.4126	3.4613	2.6504	2.7169
H6	4.9105	2.1682	4.0321	1.7763	1.7858		1.1002	4.6434	2.8406	3.6999	3.2876
C7	4.6353	1.5213	3.6580	1.1002	1.0976	1.1002		4.0680	2.5444	2.9455	2.5777
S8	2.4863	2.5795	1.7479	4.6431	4.4126	4.6434	4.0680		2.6457	2.4825	1.7368
N9	2.1315	1.4396	1.3343	2.8416	3.4613	2.8406	2.5444	2.6457		3.4167	2.3700
H10	4.5472	2.2026	3.4915	3.6988	2.6504	3.6999	2.9455	2.4825	3.4167		1.0906
C11	3.4933	1.3667	2.4193	3.2870	2.7169	3.2876	2.5777	1.7368	2.3700	1.0906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.126	H1	C3	N9	122.231
C2	C7	H4	110.581	C2	C7	H5	110.548
C2	C7	H6	110.579	C2	N9	C3	107.313
C2	C11	S8	111.887	C2	C11	H10	127.007
C3	S8	C11	87.935	H4	C7	H5	108.692
H4	C7	H6	107.665	H5	C7	H6	108.694
C7	C2	N9	118.462	C7	C2	C11	126.316
S8	C3	N9	117.643	S8	C11	H10	121.107
N9	C2	C11	115.222

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

using model chemistry: B1B95/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	0.097
2	C	0.048
3	C	-0.107
4	H	0.092
5	H	0.084
6	H	0.092
7	C	-0.232
8	S	0.278
9	N	-0.234
10	H	0.093
11	C	-0.211

	x	y	z	Total
	1.009	-1.650	0.000	1.934
CHELPG
AIM
ESP

	x	y	z
x	6.885	0.183	-0.000
y	0.183	5.599	0.000
z	-0.000	0.000	1.731

<r²>	181.618
(<r²>)^1/2	13.477

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

using model chemistry: B1B95/STO-3G

States and conformations

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