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	hartrees
Energy at 0K	-245.889100
Energy at 298.15K	-245.893726
HF Energy	-245.606456
Nuclear repulsion energy	163.340720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3184	0.51
2	A'	3310	3161	0.36
3	A'	3299	3151	2.27
4	A'	1574	1503	10.23
5	A'	1536	1467	23.50
6	A'	1363	1302	5.43
7	A'	1283	1226	0.41
8	A'	1181	1128	23.55
9	A'	1132	1081	6.99
10	A'	1113	1062	11.15
11	A'	1084	1035	29.40
12	A'	928	886	17.03
13	A'	916	875	17.87
14	A"	871	832	2.13
15	A"	848	809	19.10
16	A"	771	737	23.42
17	A"	670	640	22.39
18	A"	632	604	3.47

Atom	x (Å)	y (Å)
O1	-1.104	0.310
C2	0.000	1.095
N3	1.129	0.462
C4	0.753	-0.876
C5	-0.598	-0.960
H6	-0.170	2.158
H7	1.482	-1.668
H8	-1.316	-1.759

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3543	2.2373	2.2033	1.3670	2.0700	3.2553	2.0797
C2	1.3543		1.2939	2.1099	2.1403	1.0762	3.1351	3.1426
N3	2.2373	1.2939		1.3896	2.2370	2.1358	2.1590	3.3029
C4	2.2033	2.1099	1.3896		1.3541	3.1710	1.0761	2.2500
C5	1.3670	2.1403	2.2370	1.3541		3.1469	2.1972	1.0740
H6	2.0700	1.0762	2.1358	3.1710	3.1469		4.1670	4.0806
H7	3.2553	3.1351	2.1590	1.0761	2.1972	4.1670		2.7997
H8	2.0797	3.1426	3.3029	2.2500	1.0740	4.0806	2.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.294	O1	C2	H6	116.321
O1	C5	C4	108.136	O1	C5	H8	116.337
C2	O1	C5	103.723	C2	N3	C4	103.618
N3	C2	H6	128.385	N3	C4	C5	109.229
N3	C4	H7	121.717	C4	C5	H8	135.526
C5	C4	H7	129.054

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP/6-31G(2df,p)

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	O	-0.165
2	C	0.078
3	N	-0.245
4	C	-0.119
5	C	-0.020
6	H	0.165
7	H	0.142
8	H	0.162

	x	y	z	Total
	-1.320	-0.783	0.000	1.534
CHELPG
AIM
ESP

	x	y	z
x	5.868	0.025	0.000
y	0.025	6.709	0.000
z	0.000	0.000	2.936

<r²>	75.476
(<r²>)^1/2	8.688

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)