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	hartrees
Energy at 0K	-245.980886
Energy at 298.15K	-245.985514
HF Energy	-245.678937
Nuclear repulsion energy	163.385779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3320	3190	0.42
2	A'	3296	3167	1.02
3	A'	3285	3157	2.35
4	A'	1567	1505	8.38
5	A'	1524	1465	32.02
6	A'	1357	1304	4.43
7	A'	1280	1230	0.21
8	A'	1166	1121	22.06
9	A'	1120	1077	9.35
10	A'	1099	1057	12.83
11	A'	1071	1029	35.66
12	A'	923	887	19.65
13	A'	913	877	14.61
14	A"	885	850	1.37
15	A"	847	814	24.89
16	A"	769	739	35.52
17	A"	665	639	25.56
18	A"	627	602	5.16

Atom	x (Å)	y (Å)
O1	-1.101	0.309
C2	0.000	1.100
N3	1.123	0.462
C4	0.753	-0.877
C5	-0.596	-0.964
H6	-0.167	2.161
H7	1.481	-1.666
H8	-1.308	-1.765

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3557	2.2298	2.2012	1.3697	2.0743	3.2514	2.0844
C2	1.3557		1.2917	2.1154	2.1480	1.0744	3.1379	3.1494
N3	2.2298	1.2917		1.3894	2.2335	2.1335	2.1586	3.2974
C4	2.2012	2.1154	1.3894		1.3517	3.1744	1.0740	2.2445
C5	1.3697	2.1480	2.2335	1.3517		3.1543	2.1925	1.0721
H6	2.0743	1.0744	2.1335	3.1744	3.1543		4.1675	4.0886
H7	3.2514	3.1379	2.1586	1.0740	2.1925	4.1675		2.7910
H8	2.0844	3.1494	3.2974	2.2445	1.0721	4.0886	2.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.738	O1	C2	H6	116.729
O1	C5	C4	107.973	O1	C5	H8	116.697
C2	O1	C5	104.021	C2	N3	C4	104.130
N3	C2	H6	128.532	N3	C4	C5	109.138
N3	C4	H7	121.874	C4	C5	H8	135.330
C5	C4	H7	128.988

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP/aug-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	-0.251
2	C	-0.307
3	N	-0.441
4	C	-0.256
5	C	-0.389
6	H	0.585
7	H	0.505
8	H	0.555

	x	y	z	Total
	-1.326	-0.819	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	7.021	0.132	0.000
y	0.132	7.743	0.000
z	0.000	0.000	4.505

<r²>	76.011
(<r²>)^1/2	8.718

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)