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	hartrees
Energy at 0K	-245.698939
Energy at 298.15K	-245.703561
HF Energy	-245.698939
Nuclear repulsion energy	161.437349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3246	0.48
2	A'	3384	3235	2.26
3	A'	3356	3208	2.28
4	A'	1579	1509	6.56
5	A'	1526	1459	24.62
6	A'	1360	1300	9.32
7	A'	1275	1218	0.18
8	A'	1175	1123	16.36
9	A'	1109	1060	1.98
10	A'	1065	1018	17.50
11	A'	1056	1009	31.30
12	A'	920	879	1.22
13	A'	915	875	45.36
14	A"	923	882	2.29
15	A"	850	813	36.60
16	A"	800	765	36.78
17	A"	669	639	28.71
18	A"	628	600	11.24

Atom	x (Å)	y (Å)
O1	-1.102	0.308
C2	0.000	1.136
N3	1.122	0.468
C4	0.757	-0.891
C5	-0.600	-0.990
H6	-0.163	2.197
H7	1.493	-1.675
H8	-1.309	-1.795

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3781	2.2298	2.2125	1.3919	2.1092	3.2660	2.1133
C2	1.3781		1.3053	2.1638	2.2084	1.0737	3.1822	3.2097
N3	2.2298	1.3053		1.4081	2.2561	2.1538	2.1749	3.3216
C4	2.2125	2.1638	1.4081		1.3600	3.2225	1.0748	2.2550
C5	1.3919	2.2084	2.2561	1.3600		3.2164	2.2019	1.0732
H6	2.1092	1.0737	2.1538	3.2225	3.2164		4.2108	4.1530
H7	3.2660	3.1822	2.1749	1.0748	2.2019	4.2108		2.8050
H8	2.1133	3.2097	3.3216	2.2550	1.0732	4.1530	2.8050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.362	O1	C2	H6	118.160
O1	C5	C4	107.016	O1	C5	H8	117.440
C2	O1	C5	105.736	C2	N3	C4	105.714
N3	C2	H6	129.478	N3	C4	C5	109.173
N3	C4	H7	121.735	C4	C5	H8	135.544
C5	C4	H7	129.092

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBE1PBE/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	-0.483
2	C	0.232
3	N	-0.397
4	C	-0.085
5	C	0.069
6	H	0.232
7	H	0.208
8	H	0.226

	x	y	z	Total
	-1.135	-1.095	0.000	1.577
CHELPG
AIM
ESP

	x	y	z
x	5.668	0.011	0.000
y	0.011	6.408	0.000
z	0.000	0.000	2.270

<r²>	77.168
(<r²>)^1/2	8.785

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)