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	hartrees
Energy at 0K	-608.307463
Energy at 298.15K	-608.313541
Nuclear repulsion energy	273.855326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3138	1.37
2	A	3227	3107	1.84
3	A	3136	3019	17.25
4	A	3108	2992	15.64
5	A	3047	2933	23.72
6	A	1583	1524	34.62
7	A	1500	1444	51.00
8	A	1491	1436	5.64
9	A	1489	1433	9.27
10	A	1421	1368	5.96
11	A	1362	1312	15.08
12	A	1262	1214	1.11
13	A	1171	1127	3.50
14	A	1066	1026	3.64
15	A	1020	982	8.66
16	A	957	921	15.57
17	A	892	859	33.60
18	A	834	803	10.97
19	A	809	778	48.30
20	A	726	699	11.68
21	A	679	653	1.34
22	A	655	631	0.17
23	A	560	539	1.73
24	A	491	473	2.35
25	A	334	322	2.72
26	A	233	225	5.05
27	A	126	122	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.553	2.024	0.000
C2	-0.948	-0.037	-0.000
C3	0.903	1.157	-0.000
H4	-2.867	0.311	0.880
H5	-2.742	-1.223	-0.000
H6	-2.867	0.311	-0.880
C7	-2.436	-0.175	0.000
S8	1.565	-0.447	0.000
N9	-0.390	1.221	0.000
H10	-0.234	-2.124	-0.000
C11	-0.045	-1.061	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2406	1.0834	4.8205	5.3834	4.8205	4.5539	2.4704	2.1018	4.5163	3.4732
C2	3.2406		2.2028	2.1391	2.1499	2.1391	1.4935	2.5466	1.3765	2.2063	1.3655
C3	1.0834	2.2028		3.9622	4.3526	3.9622	3.5941	1.7349	1.2943	3.4724	2.4112
H4	4.8205	2.1391	3.9622		1.7726	1.7600	1.0939	4.5815	2.7816	3.6932	3.2591
H5	5.3834	2.1499	4.3526	1.7726		1.7726	1.0916	4.3764	3.3916	2.6656	2.7024
H6	4.8205	2.1391	3.9622	1.7600	1.7726		1.0939	4.5815	2.7815	3.6933	3.2591
C7	4.5539	1.4935	3.5941	1.0939	1.0916	1.0939		4.0099	2.4765	2.9410	2.5499
S8	2.4704	2.5466	1.7349	4.5815	4.3764	4.5815	4.0099		2.5697	2.4597	1.7226
N9	2.1018	1.3765	1.2943	2.7816	3.3916	2.7815	2.4765	2.5697		3.3491	2.3076
H10	4.5163	2.2063	3.4724	3.6932	2.6656	3.6933	2.9410	2.4597	3.3491		1.0805
C11	3.4732	1.3655	2.4112	3.2591	2.7024	3.2591	2.5499	1.7226	2.3076	1.0805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.703	H1	C3	N9	124.009
C2	C7	H4	110.583	C2	C7	H5	111.595
C2	C7	H6	110.583	C2	N9	C3	111.091
C2	C11	S8	110.574	C2	C11	H10	128.466
C3	S8	C11	88.434	H4	C7	H5	108.408
H4	C7	H6	107.116	H5	C7	H6	108.410
C7	C2	N9	119.227	C7	C2	C11	126.160
S8	C3	N9	115.288	S8	C11	H10	120.960
N9	C2	C11	114.613

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

using model chemistry: B3PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.241
2	C	0.206
3	C	-0.217
4	H	0.243
5	H	0.227
6	H	0.243
7	C	-0.690
8	S	0.278
9	N	-0.293
10	H	0.245
11	C	-0.484

	x	y	z	Total
	0.176	-1.191	0.000	1.204
CHELPG
AIM
ESP

<r²>	178.958
(<r²>)^1/2	13.378

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

using model chemistry: B3PW91/6-311G*

States and conformations

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