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	hartrees
Energy at 0K	-246.077788
Energy at 298.15K	-246.082470
HF Energy	-246.077788
Nuclear repulsion energy	164.250545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3179	0.47
2	A'	3292	3149	1.15
3	A'	3289	3146	2.28
4	A'	1612	1542	15.86
5	A'	1563	1495	29.13
6	A'	1390	1329	4.65
7	A'	1301	1244	0.15
8	A'	1200	1148	29.21
9	A'	1147	1097	12.44
10	A'	1128	1079	3.14
11	A'	1100	1052	39.04
12	A'	940	899	16.71
13	A'	924	884	15.84
14	A"	917	877	1.56
15	A"	859	822	20.89
16	A"	797	762	38.75
17	A"	669	640	25.82
18	A"	636	608	6.80

Atom	x (Å)	y (Å)
O1	-1.093	0.308
C2	0.000	1.093
N3	1.118	0.461
C4	0.747	-0.873
C5	-0.594	-0.957
H6	-0.166	2.156
H7	1.475	-1.664
H8	-1.308	-1.758

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3456	2.2163	2.1871	1.3607	2.0669	3.2386	2.0776
C2	1.3456		1.2839	2.1031	2.1344	1.0759	3.1268	3.1367
N3	2.2163	1.2839		1.3846	2.2229	2.1262	2.1550	3.2879
C4	2.1871	2.1031	1.3846		1.3437	3.1636	1.0751	2.2380
C5	1.3607	2.1344	2.2229	1.3437		3.1423	2.1865	1.0732
H6	2.0669	1.0759	2.1262	3.1636	3.1423		4.1576	4.0770
H7	3.2386	3.1268	2.1550	1.0751	2.1865	4.1576		2.7852
H8	2.0776	3.1367	3.2879	2.2380	1.0732	4.0770	2.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.866	O1	C2	H6	116.765
O1	C5	C4	107.941	O1	C5	H8	116.716
C2	O1	C5	104.122	C2	N3	C4	103.956
N3	C2	H6	128.369	N3	C4	C5	109.115
N3	C4	H7	121.857	C4	C5	H8	135.343
C5	C4	H7	129.028

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.298
2	C	-0.145
3	N	-0.523
4	C	-0.156
5	C	-0.245
6	H	0.485
7	H	0.436
8	H	0.445

	x	y	z	Total
	-1.385	-0.791	0.000	1.596
CHELPG
AIM
ESP

	x	y	z
x	6.931	0.127	0.000
y	0.127	7.592	0.000
z	0.000	0.000	4.465

<r²>	75.152
(<r²>)^1/2	8.669

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)