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	hartrees
Energy at 0K	-605.105923
Energy at 298.15K	-605.111733
HF Energy	-605.105923
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3200	1.65
2	A	3227	3173	1.59
3	A	3096	3044	12.25
4	A	3058	3006	14.22
5	A	3003	2952	18.90
6	A	1552	1526	8.01
7	A	1517	1491	7.45
8	A	1497	1471	13.17
9	A	1448	1423	45.03
10	A	1432	1408	17.51
11	A	1269	1247	9.66
12	A	1197	1177	7.13
13	A	1141	1122	4.84
14	A	1089	1070	10.03
15	A	1033	1015	13.16
16	A	864	850	8.58
17	A	808	794	72.62
18	A	803	790	34.54
19	A	755	743	0.84
20	A	739	726	9.84
21	A	639	628	0.17
22	A	564	554	11.50
23	A	515	507	19.08
24	A	459	452	3.71
25	A	320	315	1.89
26	A	223	220	4.46
27	A	106	105	0.48

Atom	x (Å)	y (Å)	z (Å)
H1	1.534	2.097	0.000
C2	-0.978	-0.052	0.000
C3	0.880	1.235	0.000
H4	-2.902	0.288	0.889
H5	-2.761	-1.259	-0.000
H6	-2.902	0.288	-0.889
C7	-2.475	-0.200	-0.000
S8	1.630	-0.467	-0.000
N9	-0.419	1.249	-0.000
H10	-0.267	-2.137	0.000
C11	-0.070	-1.075	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.3059	1.0820	4.8730	5.4517	4.8729	4.6214	2.5662	2.1297	4.6018	3.5547
C2	3.3059		2.2603	2.1468	2.1540	2.1468	1.5051	2.6411	1.4153	2.2034	1.3675
C3	1.0820	2.2603		3.9994	4.4143	3.9993	3.6500	1.8604	1.2993	3.5625	2.4980
H4	4.8730	2.1468	3.9994		1.7903	1.7779	1.1003	4.6802	2.8071	3.6898	3.2659
H5	5.4517	2.1540	4.4143	1.7903		1.7903	1.0973	4.4626	3.4318	2.6441	2.6973
H6	4.8729	2.1468	3.9993	1.7779	1.7903		1.1002	4.6801	2.8069	3.6901	3.2660
C7	4.6214	1.5051	3.6500	1.1003	1.0973	1.1002		4.1146	2.5156	2.9376	2.5593
S8	2.5662	2.6411	1.8604	4.6802	4.4626	4.6801	4.1146		2.6727	2.5278	1.8059
N9	2.1297	1.4153	1.2993	2.8071	3.4318	2.8069	2.5156	2.6727		3.3893	2.3493
H10	4.6018	2.2034	3.5625	3.6898	2.6441	3.6901	2.9376	2.5278	3.3893		1.0807
C11	3.5547	1.3675	2.4980	3.2659	2.6973	3.2660	2.5593	1.8059	2.3493	1.0807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.905	H1	C3	N9	124.861
C2	C7	H4	110.058	C2	C7	H5	111.097
C2	C7	H6	110.060	C2	N9	C3	112.426
C2	C11	S8	111.120	C2	C11	H10	127.561
C3	S8	C11	87.758	H4	C7	H5	108.919
H4	C7	H6	107.706	H5	C7	H6	108.922
C7	C2	N9	119.730	C7	C2	C11	125.809
S8	C3	N9	114.234	S8	C11	H10	121.318
N9	C2	C11	114.461

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

using model chemistry: B97D3/3-21G

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	0.252
2	C	0.273
3	C	-0.230
4	H	0.230
5	H	0.206
6	H	0.230
7	C	-0.616
8	S	0.465
9	N	-0.466
10	H	0.236
11	C	-0.580

	x	y	z	Total
	-0.391	-0.884	-0.000	0.966
CHELPG
AIM
ESP

	x	y	z
x	11.727	-0.254	-0.000
y	-0.254	9.231	0.000
z	-0.000	0.000	4.015

<r²>	186.917
(<r²>)^1/2	13.672

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

using model chemistry: B97D3/3-21G

States and conformations

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