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	hartrees
Energy at 0K	-246.165800
Energy at 298.15K	-246.170431
HF Energy	-246.165800
Nuclear repulsion energy	163.535636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3188	0.41
2	A'	3268	3162	0.88
3	A'	3258	3152	2.47
4	A'	1574	1523	12.17
5	A'	1525	1475	29.30
6	A'	1358	1314	4.06
7	A'	1278	1236	0.11
8	A'	1162	1125	18.21
9	A'	1116	1080	11.96
10	A'	1095	1059	14.17
11	A'	1068	1033	33.97
12	A'	927	897	18.45
13	A'	915	885	17.18
14	A"	892	863	1.31
15	A"	849	821	22.41
16	A"	770	745	36.56
17	A"	666	644	25.98
18	A"	627	607	6.02

Atom	x (Å)	y (Å)
O1	-1.098	0.309
C2	0.000	1.102
N3	1.119	0.463
C4	0.752	-0.877
C5	-0.595	-0.965
H6	-0.166	2.164
H7	1.482	-1.666
H8	-1.307	-1.768

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3545	2.2224	2.1968	1.3693	2.0766	3.2487	2.0867
C2	1.3545		1.2886	2.1162	2.1503	1.0758	3.1394	3.1529
N3	2.2224	1.2886		1.3888	2.2304	2.1327	2.1595	3.2954
C4	2.1968	2.1162	1.3888		1.3491	3.1766	1.0753	2.2430
C5	1.3693	2.1503	2.2304	1.3491		3.1585	2.1914	1.0732
H6	2.0766	1.0758	2.1327	3.1766	3.1585		4.1700	4.0941
H7	3.2487	3.1394	2.1595	1.0753	2.1914	4.1700		2.7902
H8	2.0867	3.1529	3.2954	2.2430	1.0732	4.0941	2.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.437	O1	C2	H6	116.939
O1	C5	C4	107.822	O1	C5	H8	116.849
C2	O1	C5	104.267	C2	N3	C4	104.383
N3	C2	H6	128.625	N3	C4	C5	109.092
N3	C4	H7	121.904	C4	C5	H8	135.329
C5	C4	H7	129.005

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYPultrafine/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	-0.290
2	C	-0.238
3	N	-0.458
4	C	-0.213
5	C	-0.323
6	H	0.547
7	H	0.464
8	H	0.512

	x	y	z	Total
	-1.306	-0.814	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	7.047	0.139	0.000
y	0.139	7.804	0.000
z	0.000	0.000	4.507

<r²>	75.869
(<r²>)^1/2	8.710

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)