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	hartrees
Energy at 0K	-608.288100
Energy at 298.15K	-608.294210
Nuclear repulsion energy	273.024495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3152	1.44
2	A	3235	3121	0.21
3	A	3148	3037	11.83
4	A	3117	3007	10.13
5	A	3047	2939	21.78
6	A	1579	1523	38.92
7	A	1489	1436	39.40
8	A	1458	1406	10.05
9	A	1448	1397	7.10
10	A	1391	1342	5.62
11	A	1355	1307	9.98
12	A	1244	1200	1.13
13	A	1154	1113	3.65
14	A	1044	1007	2.24
15	A	1005	969	8.46
16	A	952	919	12.54
17	A	891	860	29.14
18	A	837	807	11.18
19	A	816	787	38.18
20	A	730	704	11.92
21	A	678	654	1.18
22	A	653	630	0.09
23	A	559	539	1.24
24	A	490	472	3.03
25	A	335	324	2.72
26	A	235	227	4.38
27	A	133	128	0.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.564	2.029	0.000
C2	-0.953	-0.036	-0.000
C3	0.908	1.160	-0.000
H4	-2.873	0.315	0.885
H5	-2.742	-1.228	-0.000
H6	-2.873	0.315	-0.885
C7	-2.442	-0.173	0.000
S8	1.568	-0.448	0.000
N9	-0.391	1.224	-0.000
H10	-0.237	-2.135	-0.000
C11	-0.046	-1.065	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2553	1.0887	4.8378	5.3988	4.8376	4.5712	2.4778	2.1138	4.5368	3.4886
C2	3.2553		2.2119	2.1433	2.1499	2.1433	1.4955	2.5544	1.3793	2.2175	1.3715
C3	1.0887	2.2119		3.9737	4.3617	3.9736	3.6053	1.7391	1.2999	3.4884	2.4217
H4	4.8378	2.1433	3.9737		1.7835	1.7704	1.0990	4.5922	2.7876	3.7057	3.2676
H5	5.3988	2.1499	4.3617	1.7835		1.7835	1.0963	4.3802	3.3968	2.6643	2.7005
H6	4.8376	2.1433	3.9736	1.7704	1.7835		1.0990	4.5923	2.7873	3.7060	3.2678
C7	4.5712	1.4955	3.6053	1.0990	1.0963	1.0990		4.0195	2.4817	2.9511	2.5562
S8	2.4778	2.5544	1.7391	4.5922	4.3802	4.5923	4.0195		2.5754	2.4704	1.7286
N9	2.1138	1.3793	1.2999	2.7876	3.3968	2.7873	2.4817	2.5754		3.3620	2.3148
H10	4.5368	2.2175	3.4884	3.7057	2.6643	3.7060	2.9511	2.4704	3.3620		1.0862
C11	3.4886	1.3715	2.4217	3.2676	2.7005	3.2678	2.5562	1.7286	2.3148	1.0862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.635	H1	C3	N9	124.255
C2	C7	H4	110.463	C2	C7	H5	111.165
C2	C7	H6	110.463	C2	N9	C3	111.258
C2	C11	S8	110.443	C2	C11	H10	128.542
C3	S8	C11	88.592	H4	C7	H5	108.666
H4	C7	H6	107.308	H5	C7	H6	108.668
C7	C2	N9	119.315	C7	C2	C11	126.088
S8	C3	N9	115.110	S8	C11	H10	121.015
N9	C2	C11	114.597

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

using model chemistry: B3PW91/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	-0.319
2	C	0.123
3	C	0.264
4	H	-0.037
5	H	-0.164
6	H	-0.037
7	C	0.404
8	S	0.283
9	N	-0.381
10	H	-0.561
11	C	0.426

	x	y	z	Total
	0.119	-1.274	0.000	1.280
CHELPG
AIM
ESP

	x	y	z
x	13.701	-0.278	0.000
y	-0.278	11.197	0.000
z	0.000	0.000	7.350

<r²>	179.927
(<r²>)^1/2	13.414

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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