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	hartrees
Energy at 0K	-245.830159
Energy at 298.15K	-245.834807
HF Energy	-245.830159
Nuclear repulsion energy	163.481512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3199	0.46
2	A'	3302	3176	0.92
3	A'	3288	3162	2.78
4	A'	1602	1540	14.18
5	A'	1555	1496	27.33
6	A'	1376	1323	3.10
7	A'	1266	1218	0.30
8	A'	1187	1141	24.72
9	A'	1156	1112	9.47
10	A'	1111	1069	2.92
11	A'	1089	1047	39.51
12	A'	933	897	19.26
13	A'	917	882	13.37
14	A"	882	848	1.16
15	A"	852	819	24.54
16	A"	766	737	38.31
17	A"	669	643	26.76
18	A"	631	607	4.86

Atom	x (Å)	y (Å)
O1	-1.099	0.310
C2	0.000	1.096
N3	1.125	0.461
C4	0.753	-0.875
C5	-0.599	-0.960
H6	-0.168	2.168
H7	1.487	-1.674
H8	-1.320	-1.768

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3516	2.2290	2.1992	1.3648	2.0782	3.2598	2.0895
C2	1.3516		1.2919	2.1104	2.1416	1.0844	3.1442	3.1537
N3	2.2290	1.2919		1.3864	2.2336	2.1410	2.1652	3.3080
C4	2.1992	2.1104	1.3864		1.3550	3.1791	1.0848	2.2575
C5	1.3648	2.1416	2.2336	1.3550		3.1571	2.2052	1.0829
H6	2.0782	1.0844	2.1410	3.1791	3.1571		4.1829	4.1007
H7	3.2598	3.1442	2.1652	1.0848	2.2052	4.1829		2.8090
H8	2.0895	3.1537	3.3080	2.2575	1.0829	4.1007	2.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.948	O1	C2	H6	116.681
O1	C5	C4	107.917	O1	C5	H8	116.749
C2	O1	C5	104.073	C2	N3	C4	103.941
N3	C2	H6	128.370	N3	C4	C5	109.121
N3	C4	H7	121.887	C4	C5	H8	135.333
C5	C4	H7	128.992

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBE1PBE/aug-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	-0.451
2	C	0.603
3	N	-0.482
4	C	0.407
5	C	0.746
6	H	-0.202
7	H	-0.274
8	H	-0.346

	x	y	z	Total
	-1.358	-0.791	0.000	1.571
CHELPG
AIM
ESP

	x	y	z
x	6.965	0.143	0.000
y	0.143	7.724	0.000
z	0.000	0.000	4.450

<r²>	75.823
(<r²>)^1/2	8.708

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)