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	hartrees
Energy at 0K	-245.834346
Energy at 298.15K	-245.839001
HF Energy	-245.834346
Nuclear repulsion energy	164.035031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3185	0.56
2	A'	3297	3158	0.38
3	A'	3288	3149	2.63
4	A'	1606	1538	16.71
5	A'	1560	1494	21.01
6	A'	1381	1322	4.02
7	A'	1278	1224	0.42
8	A'	1199	1148	24.74
9	A'	1157	1108	9.50
10	A'	1123	1076	4.52
11	A'	1098	1052	32.05
12	A'	937	898	17.07
13	A'	922	883	17.81
14	A"	884	847	1.60
15	A"	857	821	17.42
16	A"	780	747	26.24
17	A"	675	647	23.36
18	A"	639	612	3.59

Atom	x (Å)	y (Å)
O1	-1.098	0.309
C2	0.000	1.089
N3	1.124	0.460
C4	0.750	-0.872
C5	-0.597	-0.955
H6	-0.170	2.155
H7	1.480	-1.665
H8	-1.316	-1.756

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3469	2.2265	2.1927	1.3597	2.0660	3.2471	2.0761
C2	1.3469		1.2878	2.0994	2.1298	1.0789	3.1272	3.1348
N3	2.2265	1.2878		1.3832	2.2278	2.1318	2.1553	3.2962
C4	2.1927	2.0994	1.3832		1.3494	3.1630	1.0786	2.2478
C5	1.3597	2.1298	2.2278	1.3494		3.1391	2.1950	1.0765
H6	2.0660	1.0789	2.1318	3.1630	3.1391		4.1613	4.0751
H7	3.2471	3.1272	2.1553	1.0786	2.1950	4.1613		2.7983
H8	2.0761	3.1348	3.2962	2.2478	1.0765	4.0751	2.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.347	O1	C2	H6	116.358
O1	C5	C4	108.069	O1	C5	H8	116.410
C2	O1	C5	103.789	C2	N3	C4	103.571
N3	C2	H6	128.296	N3	C4	C5	109.224
N3	C4	H7	121.720	C4	C5	H8	135.521
C5	C4	H7	129.056

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.160
2	C	0.091
3	N	-0.278
4	C	-0.116
5	C	-0.038
6	H	0.176
7	H	0.153
8	H	0.173

	x	y	z	Total
	-1.341	-0.751	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	5.883	0.037	0.000
y	0.037	6.740	0.000
z	0.000	0.000	2.972

<r²>	74.873
(<r²>)^1/2	8.653

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)