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	hartrees
Energy at 0K	-246.069880
Energy at 298.15K	-246.074467
HF Energy	-246.069880
Nuclear repulsion energy	163.035742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3182	0.65
2	A'	3300	3161	0.41
3	A'	3281	3143	3.35
4	A'	1594	1527	12.74
5	A'	1545	1480	26.20
6	A'	1373	1315	4.64
7	A'	1285	1231	0.18
8	A'	1179	1129	20.82
9	A'	1133	1085	11.01
10	A'	1111	1064	7.41
11	A'	1082	1037	35.06
12	A'	928	889	16.03
13	A'	916	877	20.12
14	A"	866	829	2.80
15	A"	827	792	19.99
16	A"	754	723	22.75
17	A"	667	639	23.17
18	A"	627	601	4.08

Atom	x (Å)	y (Å)
O1	-1.104	0.309
C2	0.000	1.099
N3	1.128	0.464
C4	0.755	-0.876
C5	-0.599	-0.965
H6	-0.170	2.166
H7	1.489	-1.668
H8	-1.317	-1.769

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3578	2.2370	2.2041	1.3707	2.0789	3.2610	2.0886
C2	1.3578		1.2942	2.1147	2.1497	1.0801	3.1430	3.1562
N3	2.2370	1.2942		1.3911	2.2412	2.1401	2.1629	3.3111
C4	2.2041	2.1147	1.3911		1.3561	3.1795	1.0805	2.2560
C5	1.3707	2.1497	2.2412	1.3561		3.1605	2.2031	1.0780
H6	2.0789	1.0801	2.1401	3.1795	3.1605		4.1780	4.0988
H7	3.2610	3.1430	2.1629	1.0805	2.2031	4.1780		2.8083
H8	2.0886	3.1562	3.3111	2.2560	1.0780	4.0988	2.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.998	O1	C2	H6	116.555
O1	C5	C4	107.864	O1	C5	H8	116.560
C2	O1	C5	103.971	C2	N3	C4	103.841
N3	C2	H6	128.447	N3	C4	C5	109.326
N3	C4	H7	121.605	C4	C5	H8	135.576
C5	C4	H7	129.069

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYPultrafine/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	-0.383
2	C	0.251
3	N	-0.402
4	C	-0.034
5	C	0.066
6	H	0.176
7	H	0.155
8	H	0.170

	x	y	z	Total
	-1.285	-0.828	0.000	1.528
CHELPG
AIM
ESP

	x	y	z
x	5.729	0.022	0.000
y	0.022	6.543	0.000
z	0.000	0.000	2.484

<r²>	75.710
(<r²>)^1/2	8.701

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)