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	hartrees
Energy at 0K	-245.896273
Energy at 298.15K	-245.900921
HF Energy	-245.896273
Nuclear repulsion energy	164.047904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3189	0.54
2	A'	3293	3162	1.00
3	A'	3284	3153	2.71
4	A'	1601	1537	16.73
5	A'	1553	1491	26.97
6	A'	1378	1323	3.56
7	A'	1284	1232	0.29
8	A'	1183	1136	24.10
9	A'	1146	1101	12.84
10	A'	1117	1073	5.48
11	A'	1092	1049	41.89
12	A'	940	903	18.48
13	A'	924	887	17.30
14	A"	880	845	1.25
15	A"	848	815	27.15
16	A"	772	742	34.49
17	A"	670	643	27.68
18	A"	631	606	4.64

Atom	x (Å)	y (Å)
O1	-1.096	0.307
C2	0.000	1.094
N3	1.119	0.461
C4	0.750	-0.871
C5	-0.594	-0.960
H6	-0.167	2.159
H7	1.482	-1.662
H8	-1.310	-1.763

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3490	2.2199	2.1898	1.3624	2.0715	3.2437	2.0812
C2	1.3490		1.2850	2.1035	2.1379	1.0778	3.1290	3.1428
N3	2.2199	1.2850		1.3830	2.2258	2.1292	2.1542	3.2930
C4	2.1898	2.1035	1.3830		1.3471	3.1658	1.0774	2.2440
C5	1.3624	2.1379	2.2258	1.3471		3.1475	2.1918	1.0755
H6	2.0715	1.0778	2.1292	3.1658	3.1475		4.1613	4.0848
H7	3.2437	3.1290	2.1542	1.0774	2.1918	4.1613		2.7932
H8	2.0812	3.1428	3.2930	2.2440	1.0755	4.0848	2.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.840	O1	C2	H6	116.763
O1	C5	C4	107.840	O1	C5	H8	116.737
C2	O1	C5	104.081	C2	N3	C4	104.013
N3	C2	H6	128.398	N3	C4	C5	109.225
N3	C4	H7	121.724	C4	C5	H8	135.423
C5	C4	H7	129.050

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/TZVP

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	-0.110
2	C	-0.034
3	N	-0.088
4	C	-0.170
5	C	-0.026
6	H	0.143
7	H	0.138
8	H	0.147

	x	y	z	Total
	-1.339	-0.837	0.000	1.579
CHELPG
AIM
ESP

	x	y	z
x	6.402	0.077	0.000
y	0.077	6.973	0.000
z	0.000	0.000	3.765

<r²>	75.350
(<r²>)^1/2	8.680

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)