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	hartrees
Energy at 0K	-246.014315
Energy at 298.15K	-246.018958
HF Energy	-246.014315
Nuclear repulsion energy	163.790365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3183	0.45
2	A'	3320	3159	0.26
3	A'	3306	3146	2.65
4	A'	1620	1541	15.98
5	A'	1571	1495	24.97
6	A'	1394	1326	3.95
7	A'	1289	1227	0.23
8	A'	1206	1148	25.68
9	A'	1163	1107	9.70
10	A'	1130	1075	2.25
11	A'	1105	1051	39.38
12	A'	937	892	17.73
13	A'	922	877	17.26
14	A"	886	843	1.90
15	A"	847	806	21.73
16	A"	773	735	27.54
17	A"	673	640	25.48
18	A"	635	604	4.09

Atom	x (Å)	y (Å)
O1	-1.099	0.308
C2	0.000	1.092
N3	1.124	0.461
C4	0.751	-0.871
C5	-0.597	-0.959
H6	-0.169	2.157
H7	1.482	-1.664
H8	-1.314	-1.761

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3501	2.2289	2.1943	1.3625	2.0698	3.2486	2.0805
C2	1.3501		1.2893	2.1023	2.1361	1.0782	3.1295	3.1415
N3	2.2289	1.2893		1.3841	2.2320	2.1325	2.1554	3.2997
C4	2.1943	2.1023	1.3841		1.3514	3.1651	1.0783	2.2490
C5	1.3625	2.1361	2.2320	1.3514		3.1451	2.1961	1.0761
H6	2.0698	1.0782	2.1325	3.1651	3.1451		4.1625	4.0823
H7	3.2486	3.1295	2.1554	1.0783	2.1961	4.1625		2.7983
H8	2.0805	3.1415	3.2997	2.2490	1.0761	4.0823	2.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.212	O1	C2	H6	116.498
O1	C5	C4	107.903	O1	C5	H8	116.623
C2	O1	C5	103.896	C2	N3	C4	103.642
N3	C2	H6	128.290	N3	C4	C5	109.348
N3	C4	H7	121.663	C4	C5	H8	135.474
C5	C4	H7	128.989

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: mPW1PW91/6-31G**

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	-0.403
2	C	0.297
3	N	-0.438
4	C	-0.017
5	C	0.084
6	H	0.167
7	H	0.148
8	H	0.162

	x	y	z	Total
	-1.332	-0.823	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	5.730	0.025	0.000
y	0.025	6.499	0.000
z	0.000	0.000	2.534

<r²>	75.099
(<r²>)^1/2	8.666

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)