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	hartrees
Energy at 0K	-245.875285
Energy at 298.15K	-245.879935
HF Energy	-245.875285
Nuclear repulsion energy	164.063283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3320	3186	0.55
2	A'	3292	3159	1.04
3	A'	3283	3151	2.72
4	A'	1603	1538	16.73
5	A'	1555	1493	26.90
6	A'	1380	1324	3.56
7	A'	1284	1232	0.29
8	A'	1187	1139	25.00
9	A'	1149	1103	12.46
10	A'	1120	1075	4.64
11	A'	1095	1051	42.26
12	A'	941	903	18.24
13	A'	924	887	17.08
14	A"	880	844	1.16
15	A"	849	815	27.14
16	A"	773	742	34.77
17	A"	670	643	27.58
18	A"	631	606	4.50

Atom	x (Å)	y (Å)
O1	-1.096	0.307
C2	0.000	1.093
N3	1.119	0.461
C4	0.750	-0.871
C5	-0.595	-0.959
H6	-0.167	2.158
H7	1.482	-1.662
H8	-1.310	-1.762

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3486	2.2206	2.1898	1.3618	2.0709	3.2440	2.0806
C2	1.3486		1.2852	2.1024	2.1363	1.0782	3.1283	3.1416
N3	2.2206	1.2852		1.3829	2.2259	2.1293	2.1542	3.2935
C4	2.1898	2.1024	1.3829		1.3472	3.1650	1.0778	2.2444
C5	1.3618	2.1363	2.2259	1.3472		3.1462	2.1923	1.0759
H6	2.0709	1.0782	2.1293	3.1650	3.1462		4.1610	4.0837
H7	3.2440	3.1283	2.1542	1.0778	2.1923	4.1610		2.7937
H8	2.0806	3.1416	3.2935	2.2444	1.0759	4.0837	2.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.926	O1	C2	H6	116.717
O1	C5	C4	107.871	O1	C5	H8	116.712
C2	O1	C5	104.034	C2	N3	C4	103.936
N3	C2	H6	128.356	N3	C4	C5	109.233
N3	C4	H7	121.714	C4	C5	H8	135.417
C5	C4	H7	129.053

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBE1PBE/TZVP

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	-0.103
2	C	-0.041
3	N	-0.078
4	C	-0.174
5	C	-0.025
6	H	0.140
7	H	0.136
8	H	0.145

	x	y	z	Total
	-1.344	-0.834	0.000	1.582
CHELPG
AIM
ESP

	x	y	z
x	6.391	0.076	0.000
y	0.076	6.958	0.000
z	0.000	0.000	3.753

<r²>	75.327
(<r²>)^1/2	8.679

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)