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	hartrees
Energy at 0K	-607.988905
Energy at 298.15K
HF Energy	-607.708925
Nuclear repulsion energy	272.959978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3131	1.47
2	A	3276	3108	1.18
3	A	3174	3011	14.33
4	A	3154	2992	13.28
5	A	3087	2929	20.80
6	A	1591	1509	19.65
7	A	1532	1453	18.47
8	A	1526	1448	5.76
9	A	1488	1412	39.11
10	A	1457	1382	3.00
11	A	1372	1301	13.12
12	A	1278	1212	1.12
13	A	1187	1126	3.83
14	A	1090	1034	3.50
15	A	1038	985	7.70
16	A	957	908	17.57
17	A	899	853	28.45
18	A	841	798	12.32
19	A	815	773	41.00
20	A	728	691	8.20
21	A	679	644	1.85
22	A	648	615	0.99
23	A	561	532	2.26
24	A	487	462	1.61
25	A	333	316	2.29
26	A	233	221	3.70
27	A	125	119	0.42

Atom	x (Å)	y (Å)	z (Å)
H1	1.551	2.028	0.000
C2	-0.954	-0.045	-0.000
C3	0.901	1.160	0.000
H4	-2.874	0.308	0.882
H5	-2.751	-1.226	-0.001
H6	-2.874	0.311	-0.881
C7	-2.448	-0.177	0.000
S8	1.576	-0.445	-0.000
N9	-0.396	1.226	-0.000
H10	-0.232	-2.128	0.000
C11	-0.042	-1.064	0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2509	1.0839	4.8284	5.3937	4.8277	4.5661	2.4731	2.1057	4.5216	3.4781
C2	3.2509		2.2118	2.1425	2.1506	2.1424	1.4997	2.5616	1.3877	2.2048	1.3676
C3	1.0839	2.2118		3.9691	4.3623	3.9685	3.6057	1.7419	1.2988	3.4777	2.4161
H4	4.8284	2.1425	3.9691		1.7751	1.7633	1.0935	4.5990	2.7856	3.7008	3.2682
H5	5.3937	2.1506	4.3623	1.7751		1.7751	1.0921	4.3969	3.3996	2.6757	2.7134
H6	4.8277	2.1424	3.9685	1.7633	1.7751		1.0935	4.5993	2.7847	3.7022	3.2690
C7	4.5661	1.4997	3.6057	1.0935	1.0921	1.0935		4.0329	2.4854	2.9525	2.5639
S8	2.4731	2.5616	1.7419	4.5990	4.3969	4.5993	4.0329		2.5854	2.4696	1.7327
N9	2.1057	1.3877	1.2988	2.7856	3.3996	2.7847	2.4854	2.5854		3.3579	2.3174
H10	4.5216	2.2048	3.4777	3.7008	2.6757	3.7022	2.9525	2.4696	3.3579		1.0804
C11	3.4781	1.3676	2.4161	3.2682	2.7134	3.2690	2.5639	1.7327	2.3174	1.0804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.333	H1	C3	N9	123.954
C2	C7	H4	110.438	C2	C7	H5	111.172
C2	C7	H6	110.435	C2	N9	C3	110.792
C2	C11	S8	110.880	C2	C11	H10	128.103
C3	S8	C11	88.111	H4	C7	H5	108.612
H4	C7	H6	107.462	H5	C7	H6	108.616
C7	C2	N9	118.752	C7	C2	C11	126.744
S8	C3	N9	115.713	S8	C11	H10	121.017
N9	C2	C11	114.504

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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