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	hartrees
Energy at 0K	-244.603600
Energy at 298.15K	-244.608224
HF Energy	-244.603600
Nuclear repulsion energy	161.284928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3384	3232	0.45
2	A'	3363	3211	1.02
3	A'	3349	3198	1.62
4	A'	1551	1481	6.17
5	A'	1502	1434	16.78
6	A'	1347	1286	12.81
7	A'	1276	1218	0.04
8	A'	1167	1114	12.88
9	A'	1075	1026	8.40
10	A'	1050	1002	14.40
11	A'	1036	989	17.83
12	A'	913	872	1.39
13	A'	903	862	45.14
14	A"	949	906	0.87
15	A"	876	836	33.19
16	A"	820	783	49.34
17	A"	670	640	20.97
18	A"	629	601	15.12

Atom	x (Å)	y (Å)
O1	-1.104	0.307
C2	0.000	1.138
N3	1.119	0.472
C4	0.757	-0.893
C5	-0.595	-0.992
H6	-0.166	2.196
H7	1.489	-1.675
H8	-1.297	-1.799

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3819	2.2291	2.2148	1.3958	2.1090	3.2643	2.1152
C2	1.3819		1.3024	2.1678	2.2121	1.0707	3.1832	3.2111
N3	2.2291	1.3024		1.4118	2.2541	2.1504	2.1784	3.3160
C4	2.2148	2.1678	1.4118		1.3559	3.2240	1.0712	2.2456
C5	1.3958	2.2121	2.2541	1.3559		3.2171	2.1933	1.0697
H6	2.1090	1.0707	2.1504	3.2240	3.2171		4.2101	4.1523
H7	3.2643	3.1832	2.1784	1.0712	2.1933	4.2101		2.7896
H8	2.1152	3.2111	3.3160	2.2456	1.0697	4.1523	2.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.253	O1	C2	H6	118.052
O1	C5	C4	107.193	O1	C5	H8	117.560
C2	O1	C5	105.571	C2	N3	C4	105.938
N3	C2	H6	129.695	N3	C4	C5	109.045
N3	C4	H7	122.041	C4	C5	H8	135.246
C5	C4	H7	128.914

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B1B95/3-21G*

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	-0.479
2	C	0.279
3	N	-0.503
4	C	-0.090
5	C	0.014
6	H	0.275
7	H	0.244
8	H	0.260

	x	y	z	Total
	-1.116	-0.971	0.000	1.479
CHELPG
AIM
ESP

	x	y	z
x	5.193	-0.027	0.000
y	-0.027	6.108	0.000
z	0.000	0.000	1.850

<r²>	77.099
(<r²>)^1/2	8.781

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)