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	hartrees
Energy at 0K	-608.480936
Energy at 298.15K	-608.487054
Nuclear repulsion energy	273.751486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3142	1.34
2	A	3213	3106	0.74
3	A	3115	3011	14.53
4	A	3084	2981	12.37
5	A	3035	2933	21.62
6	A	1565	1513	34.08
7	A	1486	1437	28.63
8	A	1479	1429	6.50
9	A	1468	1419	20.54
10	A	1417	1370	3.10
11	A	1342	1297	14.01
12	A	1252	1211	1.31
13	A	1160	1122	4.50
14	A	1067	1031	2.65
15	A	1018	984	7.90
16	A	947	915	15.61
17	A	879	849	30.48
18	A	825	798	37.64
19	A	824	797	9.49
20	A	745	720	9.64
21	A	670	648	1.56
22	A	660	638	0.16
23	A	556	538	1.42
24	A	494	478	2.87
25	A	337	326	2.56
26	A	234	226	4.05
27	A	133	129	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.555	2.022	0.000
C2	-0.949	-0.039	-0.000
C3	0.906	1.159	-0.000
H4	-2.865	0.315	0.878
H5	-2.744	-1.216	-0.000
H6	-2.866	0.316	-0.878
C7	-2.438	-0.172	0.000
S8	1.565	-0.448	0.000
N9	-0.387	1.220	-0.000
H10	-0.241	-2.121	-0.000
C11	-0.048	-1.062	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2427	1.0795	4.8191	5.3819	4.8189	4.5560	2.4700	2.1006	4.5156	3.4757
C2	3.2427		2.2082	2.1378	2.1468	2.1378	1.4954	2.5469	1.3787	2.1991	1.3634
C3	1.0795	2.2082		3.9635	4.3549	3.9633	3.5995	1.7369	1.2943	3.4750	2.4175
H4	4.8191	2.1378	3.9635		1.7699	1.7563	1.0912	4.5807	2.7812	3.6868	3.2569
H5	5.3819	2.1468	4.3549	1.7699		1.7699	1.0887	4.3768	3.3901	2.6609	2.7003
H6	4.8189	2.1378	3.9633	1.7563	1.7699		1.0912	4.5808	2.7809	3.6871	3.2571
C7	4.5560	1.4954	3.5995	1.0912	1.0887	1.0912		4.0129	2.4791	2.9372	2.5510
S8	2.4700	2.5469	1.7369	4.5807	4.3768	4.5808	4.0129		2.5674	2.4621	1.7259
N9	2.1006	1.3787	1.2943	2.7812	3.3901	2.7809	2.4791	2.5674		3.3442	2.3073
H10	4.5156	2.1991	3.4750	3.6868	2.6609	3.6871	2.9372	2.4621	3.3442		1.0763
C11	3.4757	1.3634	2.4175	3.2569	2.7003	3.2571	2.5510	1.7259	2.3073	1.0763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.776	H1	C3	N9	124.231
C2	C7	H4	110.508	C2	C7	H5	111.384
C2	C7	H6	110.508	C2	N9	C3	111.360
C2	C11	S8	110.512	C2	C11	H10	128.284
C3	S8	C11	88.557	H4	C7	H5	108.570
H4	C7	H6	107.172	H5	C7	H6	108.572
C7	C2	N9	119.152	C7	C2	C11	126.270
S8	C3	N9	114.993	S8	C11	H10	121.204
N9	C2	C11	114.577

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	H	0.139	0.149
2	C	0.099	0.591
3	C	-0.085	0.080
4	H	0.107	0.182
5	H	0.091	0.144
6	H	0.107	0.182
7	C	-0.279	-0.638
8	S	0.086	0.009
9	N	-0.174	-0.505
10	H	0.133	0.231
11	C	-0.225	-0.424

	x	y	z	Total
	0.167	-1.201	0.000	1.213
CHELPG
AIM
ESP	0.162	-1.146	0.000	1.158

	x	y	z
x	12.969	-0.220	-0.004
y	-0.220	10.464	0.002
z	-0.004	0.002	6.094

<r²>	179.254
(<r²>)^1/2	13.389

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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