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	hartrees
Energy at 0K	-569.143049
Energy at 298.15K
HF Energy	-569.143049
Nuclear repulsion energy	205.517535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3253	3253	0.97	121.91	0.20	0.34
2	A'	3215	3215	0.03	111.15	0.25	0.41
3	A'	3208	3208	3.28	92.18	0.51	0.68
4	A'	1520	1520	25.86	3.95	0.04	0.08
5	A'	1421	1421	20.52	38.33	0.16	0.27
6	A'	1359	1359	4.21	4.40	0.60	0.75
7	A'	1267	1267	11.48	3.50	0.16	0.28
8	A'	1154	1154	5.62	4.44	0.63	0.77
9	A'	1069	1069	6.95	14.57	0.13	0.22
10	A'	889	889	5.41	0.46	0.64	0.78
11	A'	868	868	48.05	19.08	0.06	0.11
12	A'	754	754	0.06	3.49	0.74	0.85
13	A'	618	618	1.00	9.28	0.21	0.35
14	A"	920	920	0.57	0.41	0.75	0.86
15	A"	814	814	45.52	0.05	0.75	0.86
16	A"	737	737	22.74	0.24	0.75	0.86
17	A"	622	622	16.33	0.23	0.75	0.86
18	A"	479	479	0.01	0.45	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.180
C2	-1.201	-0.066
C3	1.218	-0.031
N4	-0.732	-1.276
C5	0.638	-1.263
H6	-2.253	0.177
H7	2.265	0.221
H8	1.176	-2.199

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7305	1.7176	2.5627	2.5252	2.4657	2.4597	3.5782
C2	1.7305		2.4193	1.2976	2.1946	1.0794	3.4774	3.1938
C3	1.7176	2.4193		2.3136	1.3619	3.4769	1.0762	2.1690
N4	2.5627	1.2976	2.3136		1.3703	2.1033	3.3493	2.1194
C5	2.5252	2.1946	1.3619	1.3703		3.2298	2.2012	1.0796
H6	2.4657	1.0794	3.4769	2.1033	3.2298		4.5174	4.1715
H7	2.4597	3.4774	1.0762	3.3493	2.2012	4.5174		2.6534
H8	3.5782	3.1938	2.1690	2.1194	1.0796	4.1715	2.6534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.866	S1	C2	H6	120.929
S1	C3	C5	109.631	S1	C3	H7	121.678
C2	S1	C3	89.114	C2	N4	C5	110.658
C3	C5	N4	115.730	C3	C5	H8	124.948
N4	C2	H6	124.205	N4	C5	H8	119.322
C5	C3	H7	128.691

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	S	-0.139
2	C	0.331
3	C	-0.071
4	N	-0.814
5	C	0.190
6	H	0.176
7	H	0.162
8	H	0.166

	x	y	z	Total
	1.023	1.267	0.000	1.628
CHELPG
AIM
ESP

	x	y	z
x	9.653	-0.026	0.000
y	-0.026	10.444	0.000
z	0.000	0.000	5.939

<r²>	106.012
(<r²>)^1/2	10.296

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)