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	hartrees
Energy at 0K	-568.857542
Energy at 298.15K
HF Energy	-568.575345
Nuclear repulsion energy	205.629982

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'	3273	3273	1.09	125.57	0.19	0.32
2	A'	3241	3241	0.12	103.89	0.26	0.41
3	A'	3234	3234	2.70	91.12	0.51	0.67
4	A'	1506	1506	21.73	5.09	0.08	0.14
5	A'	1412	1412	19.84	33.92	0.16	0.27
6	A'	1362	1362	5.46	4.65	0.58	0.73
7	A'	1271	1271	11.00	3.49	0.16	0.28
8	A'	1158	1158	5.90	4.43	0.50	0.67
9	A'	1070	1070	6.60	15.64	0.11	0.20
10	A'	894	894	1.39	1.41	0.19	0.31
11	A'	880	880	50.66	19.02	0.06	0.11
12	A'	766	766	0.15	3.39	0.74	0.85
13	A'	621	621	0.62	8.82	0.23	0.37
14	A"	915	915	0.80	0.33	0.75	0.86
15	A"	813	813	48.36	0.04	0.75	0.86
16	A"	735	735	21.07	0.28	0.75	0.86
17	A"	621	621	15.33	0.22	0.75	0.86
18	A"	479	479	0.03	0.41	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.178
C2	-1.199	-0.062
C3	1.217	-0.027
N4	-0.732	-1.279
C5	0.637	-1.264
H6	-2.249	0.182
H7	2.263	0.226
H8	1.176	-2.198

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7247	1.7126	2.5636	2.5236	2.4602	2.4550	3.5751
C2	1.7247		2.4158	1.3034	2.1944	1.0784	3.4732	3.1943
C3	1.7126	2.4158		2.3160	1.3657	3.4723	1.0758	2.1713
N4	2.5636	1.3034	2.3160		1.3692	2.1060	3.3509	2.1179
C5	2.5236	2.1944	1.3657	1.3692		3.2281	2.2043	1.0785
H6	2.4602	1.0784	3.4723	2.1060	3.2281		4.5120	4.1709
H7	2.4550	3.4732	1.0758	3.3509	2.2043	4.5120		2.6556
H8	3.5751	3.1943	2.1713	2.1179	1.0785	4.1709	2.6556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.978	S1	C2	H6	120.987
S1	C3	C5	109.616	S1	C3	H7	121.709
C2	S1	C3	89.307	C2	N4	C5	110.360
C3	C5	N4	115.738	C3	C5	H8	124.909
N4	C2	H6	124.036	N4	C5	H8	119.353
C5	C3	H7	128.675

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B2PLYP/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	-0.135
2	C	0.353
3	C	-0.067
4	N	-0.849
5	C	0.195
6	H	0.176
7	H	0.164
8	H	0.164

	x	y	z	Total
	1.049	1.302	0.000	1.672
CHELPG
AIM
ESP

	x	y	z
x	9.607	-0.022	0.001
y	-0.022	10.383	0.001
z	0.001	0.001	5.926

<r²>	105.989
(<r²>)^1/2	10.295

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)