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	hartrees
Energy at 0K	-607.447905
Energy at 298.15K	-607.453926
HF Energy	-606.387926
Nuclear repulsion energy	273.853024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3108	1.31
2	A	3259	3086	0.29
3	A	3184	3016	12.20
4	A	3169	3001	10.66
5	A	3086	2922	19.42
6	A	1566	1483	14.77
7	A	1518	1438	17.53
8	A	1511	1431	9.90
9	A	1452	1375	16.96
10	A	1434	1358	29.60
11	A	1369	1297	15.43
12	A	1272	1204	0.78
13	A	1192	1129	2.60
14	A	1069	1012	1.43
15	A	1028	974	7.16
16	A	963	912	20.10
17	A	927	878	28.12
18	A	871	825	12.02
19	A	774	733	58.51
20	A	695	658	0.91
21	A	693	656	6.97
22	A	632	598	1.39
23	A	567	537	1.25
24	A	474	449	0.49
25	A	333	315	2.78
26	A	228	216	5.14
27	A	107	101	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.566	2.015	0.000
C2	-0.950	-0.032	-0.000
C3	0.913	1.150	0.000
H4	-2.868	0.304	0.882
H5	-2.735	-1.229	-0.002
H6	-2.868	0.307	-0.881
C7	-2.440	-0.178	0.000
S8	1.561	-0.445	0.000
N9	-0.398	1.225	-0.000
H10	-0.224	-2.126	-0.000
C11	-0.033	-1.061	-0.000

	H1	C2	C3	H4	H5	H6	C7	S8	N9	H10	C11
H1		3.2434	1.0837	4.8333	5.3862	4.8322	4.5661	2.4599	2.1162	4.5108	3.4666
C2	3.2434		2.2066	2.1371	2.1482	2.1370	1.4963	2.5450	1.3734	2.2165	1.3786
C3	1.0837	2.2066		3.9735	4.3544	3.9728	3.6059	1.7213	1.3131	3.4672	2.4047
H4	4.8333	2.1371	3.9735		1.7740	1.7628	1.0925	4.5772	2.7799	3.6976	3.2675
H5	5.3862	2.1482	4.3544	1.7740		1.7741	1.0915	4.3662	3.3885	2.6663	2.7066
H6	4.8322	2.1370	3.9728	1.7628	1.7741		1.0924	4.5777	2.7787	3.6993	3.2684
C7	4.5661	1.4963	3.6059	1.0925	1.0915	1.0924		4.0094	2.4774	2.9505	2.5635
S8	2.4599	2.5450	1.7213	4.5772	4.3662	4.5777	4.0094		2.5743	2.4515	1.7088
N9	2.1162	1.3734	1.3131	2.7799	3.3885	2.7787	2.4774	2.5743		3.3558	2.3154
H10	4.5108	2.2165	3.4672	3.6976	2.6663	3.6993	2.9505	2.4515	3.3558		1.0817
C11	3.4666	1.3786	2.4047	3.2675	2.7066	3.2684	2.5635	1.7088	2.3154	1.0817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	S8	120.869	H1	C3	N9	123.719
C2	C7	H4	110.313	C2	C7	H5	111.262
C2	C7	H6	110.307	C2	N9	C3	110.417
C2	C11	S8	110.582	C2	C11	H10	128.137
C3	S8	C11	89.025	H4	C7	H5	108.641
H4	C7	H6	107.573	H5	C7	H6	108.644
C7	C2	N9	119.312	C7	C2	C11	126.124
S8	C3	N9	115.412	S8	C11	H10	121.281
N9	C2	C11	114.564

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H5NS (4-Methylthiazole)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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