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	hartrees
Energy at 0K	-246.104665
Energy at 298.15K	-246.109278
HF Energy	-246.104665
Nuclear repulsion energy	162.756208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3205	0.48
2	A'	3281	3184	0.93
3	A'	3264	3168	2.65
4	A'	1572	1526	10.98
5	A'	1524	1479	29.04
6	A'	1353	1312	3.31
7	A'	1265	1228	0.20
8	A'	1157	1122	18.75
9	A'	1122	1089	11.01
10	A'	1090	1058	9.46
11	A'	1064	1033	37.05
12	A'	924	896	20.50
13	A'	912	885	14.54
14	A"	875	849	1.78
15	A"	840	815	24.25
16	A"	757	734	36.58
17	A"	663	643	26.17
18	A"	623	605	5.96

Atom	x (Å)	y (Å)
O1	-1.102	0.311
C2	0.000	1.106
N3	1.125	0.463
C4	0.756	-0.880
C5	-0.600	-0.968
H6	-0.167	2.177
H7	1.492	-1.678
H8	-1.320	-1.776

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3593	2.2329	2.2073	1.3732	2.0877	3.2682	2.0983
C2	1.3593		1.2961	2.1256	2.1588	1.0839	3.1582	3.1703
N3	2.2329	1.2961		1.3935	2.2417	2.1466	2.1720	3.3159
C4	2.2073	2.1256	1.3935		1.3591	3.1938	1.0846	2.2610
C5	1.3732	2.1588	2.2417	1.3591		3.1744	2.2090	1.0826
H6	2.0877	1.0839	2.1466	3.1938	3.1744		4.1964	4.1181
H7	3.2682	3.1582	2.1720	1.0846	2.2090	4.1964		2.8130
H8	2.0983	3.1703	3.3159	2.2610	1.0826	4.1181	2.8130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.447	O1	C2	H6	116.953
O1	C5	C4	107.768	O1	C5	H8	116.901
C2	O1	C5	104.373	C2	N3	C4	104.367
N3	C2	H6	128.600	N3	C4	C5	109.045
N3	C4	H7	121.940	C4	C5	H8	135.331
C5	C4	H7	129.014

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-0.377
2	C	0.597
3	N	-0.314
4	C	0.473
5	C	0.871
6	H	-0.341
7	H	-0.418
8	H	-0.489

	x	y	z	Total
	-1.312	-0.825	0.000	1.550
CHELPG
AIM
ESP

	x	y	z
x	7.101	0.146	0.000
y	0.146	7.865	0.000
z	0.000	0.000	4.514

<r²>	76.494
(<r²>)^1/2	8.746

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)