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	hartrees
Energy at 0K	-245.808575
Energy at 298.15K	-245.813086
HF Energy	-245.808575
Nuclear repulsion energy	161.877961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3213	0.39
2	A'	3210	3191	0.44
3	A'	3190	3172	2.45
4	A'	1528	1519	8.22
5	A'	1489	1481	23.62
6	A'	1315	1307	2.22
7	A'	1211	1204	0.46
8	A'	1122	1115	16.33
9	A'	1117	1111	7.93
10	A'	1058	1052	3.55
11	A'	1047	1041	34.29
12	A'	893	888	21.92
13	A'	882	877	13.20
14	A"	829	825	3.26
15	A"	784	779	27.97
16	A"	722	718	21.54
17	A"	649	645	19.01
18	A"	612	608	3.28

Atom	x (Å)	y (Å)
O1	-1.115	0.311
C2	0.000	1.102
N3	1.140	0.464
C4	0.763	-0.879
C5	-0.605	-0.966
H6	-0.173	2.183
H7	1.506	-1.684
H8	-1.335	-1.779

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3668	2.2599	2.2233	1.3756	2.0953	3.2938	2.1017
C2	1.3668		1.3058	2.1224	2.1542	1.0951	3.1663	3.1749
N3	2.2599	1.3058		1.3949	2.2555	2.1629	2.1787	3.3399
C4	2.2233	2.1224	1.3949		1.3700	3.2017	1.0953	2.2827
C5	1.3756	2.1542	2.2555	1.3700		3.1784	2.2290	1.0929
H6	2.0953	1.0951	2.1629	3.2017	3.1784		4.2154	4.1287
H7	3.2938	3.1663	2.1787	1.0953	2.2290	4.2154		2.8424
H8	2.1017	3.1749	3.3399	2.2827	1.0929	4.1287	2.8424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.448	O1	C2	H6	116.226
O1	C5	C4	108.146	O1	C5	H8	116.260
C2	O1	C5	103.535	C2	N3	C4	103.552
N3	C2	H6	128.326	N3	C4	C5	109.319
N3	C4	H7	121.608	C4	C5	H8	135.594
C5	C4	H7	129.073

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBE/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	-0.132
2	C	0.166
3	N	-0.183
4	C	0.016
5	C	0.072
6	H	0.036
7	H	0.008
8	H	0.016

	x	y	z	Total
	-1.267	-0.687	0.000	1.441
CHELPG
AIM
ESP

	x	y	z
x	5.982	0.039	0.000
y	0.039	7.084	0.000
z	0.000	0.000	2.798

<r²>	76.659
(<r²>)^1/2	8.756

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)