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	hartrees
Energy at 0K	-244.666906
Energy at 298.15K	-244.671748
HF Energy	-244.666906
Nuclear repulsion energy	164.928659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3161	0.88
2	A'	3440	3133	0.53
3	A'	3432	3125	3.78
4	A'	1751	1594	28.39
5	A'	1693	1542	33.40
6	A'	1483	1351	11.95
7	A'	1379	1256	0.15
8	A'	1272	1158	37.73
9	A'	1207	1099	18.47
10	A'	1178	1072	8.12
11	A'	1143	1041	46.67
12	A'	1006	916	15.52
13	A'	986	898	22.06
14	A"	1014	923	4.10
15	A"	984	896	8.60
16	A"	861	784	49.53
17	A"	704	641	32.74
18	A"	663	604	12.18

Atom	x (Å)	y (Å)
O1	-1.080	0.308
C2	0.000	1.089
N3	1.106	0.466
C4	0.740	-0.873
C5	-0.590	-0.958
H6	-0.163	2.150
H7	1.466	-1.663
H8	-1.299	-1.762

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3334	2.1916	2.1696	1.3575	2.0579	3.2201	2.0810
C2	1.3334		1.2692	2.0970	2.1312	1.0730	3.1186	3.1332
N3	2.1916	1.2692		1.3878	2.2149	2.1082	2.1595	3.2782
C4	2.1696	2.0970	1.3878		1.3333	3.1546	1.0733	2.2246
C5	1.3575	2.1312	2.2149	1.3333		3.1375	2.1741	1.0713
H6	2.0579	1.0730	2.1082	3.1546	3.1375		4.1464	4.0733
H7	3.2201	3.1186	2.1595	1.0733	2.1741	4.1464		2.7671
H8	2.0810	3.1332	3.2782	2.2246	1.0713	4.0733	2.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.702	O1	C2	H6	117.151
O1	C5	C4	107.467	O1	C5	H8	117.433
C2	O1	C5	104.736	C2	N3	C4	104.140
N3	C2	H6	128.147	N3	C4	C5	108.955
N3	C4	H7	122.156	C4	C5	H8	135.099
C5	C4	H7	128.889

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/aug-cc-pVDZ

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	-0.732
2	C	0.778
3	N	-0.707
4	C	0.441
5	C	0.799
6	H	-0.150
7	H	-0.183
8	H	-0.246

	x	y	z	Total
	-1.347	-0.753	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	6.633	0.088	0.000
y	0.088	7.080	0.000
z	0.000	0.000	4.340

<r²>	74.936
(<r²>)^1/2	8.657

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)