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	hartrees
Energy at 0K	-246.005374
Energy at 298.15K	-246.009844
HF Energy	-246.005374
Nuclear repulsion energy	161.352906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3207	0.80
2	A'	3211	3187	0.32
3	A'	3192	3167	3.54
4	A'	1521	1509	5.95
5	A'	1477	1466	24.96
6	A'	1314	1303	4.75
7	A'	1241	1232	0.24
8	A'	1125	1117	11.97
9	A'	1083	1075	5.94
10	A'	1043	1035	16.23
11	A'	1033	1025	27.82
12	A'	888	881	20.59
13	A'	882	875	15.60
14	A"	824	818	4.89
15	A"	776	770	24.23
16	A"	714	709	15.56
17	A"	644	639	18.54
18	A"	603	599	2.95

Atom	x (Å)	y (Å)
O1	-1.117	0.311
C2	0.000	1.110
N3	1.139	0.468
C4	0.763	-0.883
C5	-0.603	-0.974
H6	-0.171	2.184
H7	1.502	-1.680
H8	-1.325	-1.784

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3735	2.2612	2.2272	1.3842	2.0980	3.2901	2.1052
C2	1.3735		1.3077	2.1345	2.1703	1.0868	3.1694	3.1832
N3	2.2612	1.3077		1.4018	2.2615	2.1588	2.1785	3.3376
C4	2.2272	2.1345	1.4018		1.3696	3.2058	1.0871	2.2743
C5	1.3842	2.1703	2.2615	1.3696		3.1875	2.2206	1.0845
H6	2.0980	1.0868	2.1588	3.2058	3.1875		4.2108	4.1320
H7	3.2901	3.1694	2.1785	1.0871	2.2206	4.2108		2.8289
H8	2.1052	3.1832	3.3376	2.2743	1.0845	4.1320	2.8289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.962	O1	C2	H6	116.538
O1	C5	C4	107.954	O1	C5	H8	116.505
C2	O1	C5	103.814	C2	N3	C4	103.904
N3	C2	H6	128.500	N3	C4	C5	109.366
N3	C4	H7	121.647	C4	C5	H8	135.541
C5	C4	H7	128.988

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: BLYP/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	-0.361
2	C	0.294
3	N	-0.390
4	C	0.038
5	C	0.124
6	H	0.111
7	H	0.086
8	H	0.099

	x	y	z	Total
	-1.237	-0.804	0.000	1.475
CHELPG
AIM
ESP

	x	y	z
x	5.912	0.033	0.000
y	0.033	6.887	0.000
z	0.000	0.000	2.538

<r²>	76.955
(<r²>)^1/2	8.772

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)