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	hartrees
Energy at 0K	-245.826201
Energy at 298.15K	-245.830711
HF Energy	-245.826201
Nuclear repulsion energy	161.808160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3216	0.34
2	A'	3216	3197	0.84
3	A'	3196	3176	2.51
4	A'	1521	1512	7.30
5	A'	1480	1471	27.78
6	A'	1312	1304	2.28
7	A'	1217	1210	0.31
8	A'	1119	1112	15.73
9	A'	1109	1102	8.03
10	A'	1053	1046	5.64
11	A'	1040	1033	36.89
12	A'	891	886	24.43
13	A'	880	875	8.57
14	A"	829	824	4.57
15	A"	788	783	30.03
16	A"	718	714	31.64
17	A"	645	642	22.70
18	A"	607	603	4.03

Atom	x (Å)	y (Å)
O1	-1.113	0.312
C2	0.000	1.108
N3	1.136	0.463
C4	0.762	-0.882
C5	-0.604	-0.969
H6	-0.170	2.186
H7	1.503	-1.686
H8	-1.331	-1.782

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3678	2.2536	2.2232	1.3783	2.0980	3.2914	2.1057
C2	1.3678		1.3058	2.1308	2.1626	1.0920	3.1719	3.1816
N3	2.2536	1.3058		1.3963	2.2537	2.1617	2.1801	3.3358
C4	2.2232	2.1308	1.3963		1.3694	3.2069	1.0928	2.2787
C5	1.3783	2.1626	2.2537	1.3694		3.1850	2.2258	1.0907
H6	2.0980	1.0920	2.1617	3.2069	3.1850		4.2178	4.1349
H7	3.2914	3.1719	2.1801	1.0928	2.2258	4.2178		2.8357
H8	2.1057	3.1816	3.3358	2.2787	1.0907	4.1349	2.8357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.877	O1	C2	H6	116.624
O1	C5	C4	108.015	O1	C5	H8	116.565
C2	O1	C5	103.911	C2	N3	C4	104.053
N3	C2	H6	128.500	N3	C4	C5	109.145
N3	C4	H7	121.819	C4	C5	H8	135.420
C5	C4	H7	129.037

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBE/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	-0.359
2	C	0.561
3	N	-0.373
4	C	0.441
5	C	0.784
6	H	-0.264
7	H	-0.358
8	H	-0.432

	x	y	z	Total
	-1.320	-0.800	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	7.343	0.172	0.000
y	0.172	8.176	0.000
z	0.000	0.000	4.618

<r²>	77.173
(<r²>)^1/2	8.785

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)