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	hartrees
Energy at 0K	-245.789822
Energy at 298.15K	-245.794303
HF Energy	-245.789822
Nuclear repulsion energy	162.060181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3194	0.62
2	A'	3228	3174	0.35
3	A'	3207	3155	3.13
4	A'	1538	1513	9.18
5	A'	1498	1473	23.76
6	A'	1331	1309	3.65
7	A'	1238	1217	0.30
8	A'	1140	1121	19.41
9	A'	1118	1100	5.94
10	A'	1073	1055	4.16
11	A'	1057	1039	34.92
12	A'	895	880	19.90
13	A'	884	869	14.42
14	A"	821	807	6.43
15	A"	774	762	27.09
16	A"	713	701	19.10
17	A"	650	639	19.79
18	A"	611	601	2.45

Atom	x (Å)	y (Å)
O1	-1.115	0.311
C2	0.000	1.101
N3	1.138	0.464
C4	0.761	-0.878
C5	-0.603	-0.967
H6	-0.173	2.176
H7	1.502	-1.677
H8	-1.329	-1.775

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3665	2.2580	2.2205	1.3758	2.0901	3.2854	2.0968
C2	1.3665		1.3042	2.1203	2.1540	1.0889	3.1578	3.1687
N3	2.2580	1.3042		1.3941	2.2539	2.1560	2.1718	3.3323
C4	2.2205	2.1203	1.3941		1.3672	3.1936	1.0893	2.2750
C5	1.3758	2.1540	2.2539	1.3672		3.1723	2.2213	1.0868
H6	2.0901	1.0889	2.1560	3.1936	3.1723		4.2010	4.1173
H7	3.2854	3.1578	2.1718	1.0893	2.2213	4.2010		2.8327
H8	2.0968	3.1687	3.3323	2.2750	1.0868	4.1173	2.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.425	O1	C2	H6	116.235
O1	C5	C4	108.097	O1	C5	H8	116.247
C2	O1	C5	103.527	C2	N3	C4	103.537
N3	C2	H6	128.340	N3	C4	C5	109.414
N3	C4	H7	121.490	C4	C5	H8	135.656
C5	C4	H7	129.096

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	O	-0.342
2	C	0.214
3	N	-0.380
4	C	-0.052
5	C	0.042
6	H	0.182
7	H	0.161
8	H	0.175

	x	y	z	Total
	-1.303	-0.791	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	5.866	0.042	0.000
y	0.042	6.786	0.000
z	0.000	0.000	2.535

<r²>	76.395
(<r²>)^1/2	8.740

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)