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	hartrees
Energy at 0K	-245.881635
Energy at 298.15K	-245.886301
HF Energy	-245.881635
Nuclear repulsion energy	164.187444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3181	0.46
2	A'	3282	3154	0.58
3	A'	3273	3146	2.59
4	A'	1602	1540	15.74
5	A'	1555	1495	24.12
6	A'	1379	1325	3.63
7	A'	1277	1227	0.19
8	A'	1190	1144	24.37
9	A'	1153	1108	10.90
10	A'	1118	1075	4.74
11	A'	1095	1052	36.11
12	A'	936	899	17.80
13	A'	921	885	17.33
14	A"	897	862	0.85
15	A"	860	826	20.93
16	A"	778	747	36.08
17	A"	673	647	26.47
18	A"	637	612	5.01

Atom	x (Å)	y (Å)
O1	-1.096	0.308
C2	0.000	1.091
N3	1.120	0.460
C4	0.749	-0.871
C5	-0.594	-0.956
H6	-0.167	2.155
H7	1.479	-1.663
H8	-1.310	-1.759

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3469	2.2211	2.1898	1.3604	2.0677	3.2429	2.0783
C2	1.3469		1.2850	2.0999	2.1317	1.0776	3.1260	3.1365
N3	2.2211	1.2850		1.3819	2.2238	2.1282	2.1538	3.2906
C4	2.1898	2.0999	1.3819		1.3464	3.1620	1.0771	2.2422
C5	1.3604	2.1317	2.2238	1.3464		3.1409	2.1904	1.0752
H6	2.0677	1.0776	2.1282	3.1620	3.1409		4.1583	4.0778
H7	3.2429	3.1260	2.1538	1.0771	2.1904	4.1583		2.7900
H8	2.0783	3.1365	3.2906	2.2422	1.0752	4.0778	2.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.090	O1	C2	H6	116.602
O1	C5	C4	108.001	O1	C5	H8	116.666
C2	O1	C5	103.889	C2	N3	C4	103.827
N3	C2	H6	128.308	N3	C4	C5	109.193
N3	C4	H7	121.808	C4	C5	H8	135.333
C5	C4	H7	128.999

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.137
2	C	0.059
3	N	-0.184
4	C	-0.129
5	C	-0.026
6	H	0.135
7	H	0.134
8	H	0.149

	x	y	z	Total
	-1.340	-0.762	0.000	1.542
CHELPG
AIM
ESP

	x	y	z
x	6.318	0.068	0.000
y	0.068	7.110	0.000
z	0.000	0.000	3.647

<r²>	75.082
(<r²>)^1/2	8.665

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)