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	hartrees
Energy at 0K	-244.422021
Energy at 298.15K	-244.426487
HF Energy	-244.422021
Nuclear repulsion energy	159.205070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3122	0.21
2	A'	3257	3106	0.60
3	A'	3238	3087	1.23
4	A'	1477	1408	4.15
5	A'	1423	1357	11.78
6	A'	1286	1226	14.12
7	A'	1224	1167	0.06
8	A'	1120	1068	10.29
9	A'	1032	984	3.29
10	A'	1004	957	11.29
11	A'	955	911	14.30
12	A'	873	832	13.83
13	A'	853	813	30.45
14	A"	874	833	1.84
15	A"	807	770	48.35
16	A"	758	722	37.30
17	A"	644	614	16.92
18	A"	605	577	10.63

Atom	x (Å)	y (Å)
O1	-1.122	0.311
C2	0.000	1.145
N3	1.135	0.475
C4	0.769	-0.899
C5	-0.601	-0.999
H6	-0.169	2.215
H7	1.508	-1.691
H8	-1.311	-1.815

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3987	2.2637	2.2454	1.4098	2.1294	3.3058	2.1340
C2	1.3987		1.3185	2.1847	2.2273	1.0824	3.2124	3.2376
N3	2.2637	1.3185		1.4223	2.2779	2.1742	2.1975	3.3508
C4	2.2454	2.1847	1.4223		1.3739	3.2522	1.0832	2.2726
C5	1.4098	2.2273	2.2779	1.3739		3.2428	2.2204	1.0812
H6	2.1294	1.0824	2.1742	3.2522	3.2428		4.2503	4.1883
H7	3.3058	3.2124	2.1975	1.0832	2.2204	4.2503		2.8225
H8	2.1340	3.2376	3.3508	2.2726	1.0812	4.1883	2.8225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.798	O1	C2	H6	117.668
O1	C5	C4	107.530	O1	C5	H8	117.279
C2	O1	C5	104.942	C2	N3	C4	105.642
N3	C2	H6	129.534	N3	C4	C5	109.088
N3	C4	H7	122.005	C4	C5	H8	135.191
C5	C4	H7	128.907

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBE/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	-0.409
2	C	0.232
3	N	-0.461
4	C	-0.086
5	C	-0.001
6	H	0.259
7	H	0.225
8	H	0.241

	x	y	z	Total
	-1.111	-0.901	0.000	1.430
CHELPG
AIM
ESP

	x	y	z
x	5.373	-0.009	0.000
y	-0.009	6.434	0.000
z	0.000	0.000	1.897

<r²>	78.675
(<r²>)^1/2	8.870

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)