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	hartrees
Energy at 0K	-244.618894
Energy at 298.15K	-244.623542
HF Energy	-244.618894
Nuclear repulsion energy	161.216979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3202	0.55
2	A'	3356	3181	1.37
3	A'	3346	3172	1.97
4	A'	1562	1480	6.31
5	A'	1509	1431	16.76
6	A'	1358	1287	13.98
7	A'	1288	1221	0.08
8	A'	1172	1111	13.93
9	A'	1082	1025	8.25
10	A'	1058	1003	16.25
11	A'	1045	990	17.21
12	A'	925	877	1.74
13	A'	915	867	46.01
14	A"	961	911	0.43
15	A"	884	838	26.91
16	A"	825	782	55.66
17	A"	674	639	22.48
18	A"	634	601	17.41

Atom	x (Å)	y (Å)
O1	-1.103	0.308
C2	0.000	1.140
N3	1.119	0.471
C4	0.757	-0.896
C5	-0.596	-0.992
H6	-0.165	2.200
H7	1.490	-1.680
H8	-1.300	-1.800

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3814	2.2275	2.2157	1.3962	2.1113	3.2671	2.1179
C2	1.3814		1.3034	2.1722	2.2144	1.0726	3.1894	3.2151
N3	2.2275	1.3034		1.4139	2.2543	2.1533	2.1830	3.3181
C4	2.2157	2.1722	1.4139		1.3565	3.2302	1.0731	2.2472
C5	1.3962	2.2144	2.2543	1.3565		3.2215	2.1958	1.0716
H6	2.1113	1.0726	2.1533	3.2302	3.2215		4.2181	4.1582
H7	3.2671	3.1894	2.1830	1.0731	2.1958	4.2181		2.7920
H8	2.1179	3.2151	3.3181	2.2472	1.0716	4.1582	2.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.094	O1	C2	H6	118.169
O1	C5	C4	107.201	O1	C5	H8	117.636
C2	O1	C5	105.732	C2	N3	C4	106.069
N3	C2	H6	129.737	N3	C4	C5	108.905
N3	C4	H7	122.152	C4	C5	H8	135.164
C5	C4	H7	128.943

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: wB97X-D/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	-0.485
2	C	0.278
3	N	-0.505
4	C	-0.100
5	C	0.009
6	H	0.282
7	H	0.252
8	H	0.269

	x	y	z	Total
	-1.160	-0.991	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	5.175	-0.038	0.000
y	-0.038	6.034	0.000
z	0.000	0.000	1.839

<r²>	77.147
(<r²>)^1/2	8.783

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)