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	hartrees
Energy at 0K	-608.387162
Energy at 298.15K	-608.393275
Nuclear repulsion energy	274.377255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3130	1.33
2	A	3247	3099	1.79
3	A	3156	3012	16.91
4	A	3128	2986	15.48
5	A	3066	2926	23.78
6	A	1599	1526	36.42
7	A	1512	1443	54.68
8	A	1503	1434	0.85
9	A	1496	1428	9.33
10	A	1429	1364	6.65
11	A	1375	1312	15.21
12	A	1271	1213	1.08
13	A	1179	1125	3.38
14	A	1073	1024	3.58
15	A	1026	979	8.51
16	A	965	921	15.60
17	A	900	859	33.78
18	A	845	807	10.55
19	A	819	782	46.59
20	A	734	700	12.84
21	A	686	654	1.19
22	A	660	630	0.20
23	A	565	539	1.65
24	A	495	472	2.53
25	A	335	320	2.70
26	A	235	224	5.06
27	A	126	121	0.48

Atom	x (Å)	y (Å)	z (Å)
H1	1.551	2.019	0.000
C2	-0.946	-0.037	-0.000
C3	0.902	1.154	-0.000
H4	-2.861	0.311	0.879
H5	-2.738	-1.220	-0.001
H6	-2.861	0.313	-0.878
C7	-2.431	-0.174	0.000
S8	1.562	-0.446	0.000
N9	-0.389	1.219	-0.000
H10	-0.235	-2.121	-0.000
C11	-0.045	-1.059	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2349	1.0818	4.8118	5.3742	4.8112	4.5461	2.4650	2.0980	4.5091	3.4673
C2	3.2349		2.1987	2.1355	2.1465	2.1355	1.4913	2.5411	1.3744	2.2024	1.3631
C3	1.0818	2.1987		3.9550	4.3451	3.9546	3.5879	1.7300	1.2921	3.4666	2.4068
H4	4.8118	2.1355	3.9550		1.7705	1.7578	1.0923	4.5722	2.7767	3.6863	3.2533
H5	5.3742	2.1465	4.3451	1.7705		1.7705	1.0901	4.3684	3.3861	2.6605	2.6979
H6	4.8112	2.1355	3.9546	1.7578	1.7705		1.0923	4.5725	2.7759	3.6873	3.2539
C7	4.5461	1.4913	3.5879	1.0923	1.0901	1.0923		4.0023	2.4724	2.9359	2.5459
S8	2.4650	2.5411	1.7300	4.5722	4.3684	4.5725	4.0023		2.5640	2.4564	1.7194
N9	2.0980	1.3744	1.2921	2.7767	3.3861	2.7759	2.4724	2.5640		3.3438	2.3040
H10	4.5091	2.2024	3.4666	3.6863	2.6605	3.6873	2.9359	2.4564	3.3438		1.0789
C11	3.4673	1.3631	2.4068	3.2533	2.6979	3.2539	2.5459	1.7194	2.3040	1.0789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.731	H1	C3	N9	123.955
C2	C7	H4	110.547	C2	C7	H5	111.570
C2	C7	H6	110.545	C2	N9	C3	111.047
C2	C11	S8	110.516	C2	C11	H10	128.433
C3	S8	C11	88.491	H4	C7	H5	108.442
H4	C7	H6	107.150	H5	C7	H6	108.446
C7	C2	N9	119.198	C7	C2	C11	126.170
S8	C3	N9	115.314	S8	C11	H10	121.051
N9	C2	C11	114.631

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

using model chemistry: mPW1PW91/6-311G*

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	-0.214
4	H	0.245
5	H	0.228
6	H	0.245
7	C	-0.692
8	S	0.280
9	N	-0.298
10	H	0.246
11	C	-0.486

	x	y	z	Total
	0.175	-1.187	0.000	1.200
CHELPG
AIM
ESP

<r²>	178.381
(<r²>)^1/2	13.356

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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