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	hartrees
Energy at 0K	-245.807244
Energy at 298.15K	-245.811762
HF Energy	-245.807244
Nuclear repulsion energy	162.371239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3201	0.60
2	A'	3213	3180	0.33
3	A'	3197	3164	2.48
4	A'	1526	1510	9.51
5	A'	1488	1473	20.75
6	A'	1319	1306	3.48
7	A'	1228	1216	0.47
8	A'	1135	1124	17.97
9	A'	1114	1102	5.71
10	A'	1068	1057	7.83
11	A'	1054	1043	28.11
12	A'	897	887	19.76
13	A'	886	877	14.45
14	A"	828	820	5.68
15	A"	791	783	21.70
16	A"	729	722	19.68
17	A"	652	645	18.56
18	A"	614	608	2.49

Atom	x (Å)	y (Å)
O1	-1.112	0.311
C2	0.000	1.099
N3	1.136	0.463
C4	0.760	-0.878
C5	-0.602	-0.964
H6	-0.172	2.172
H7	1.496	-1.677
H8	-1.328	-1.769

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3629	2.2533	2.2173	1.3727	2.0850	3.2795	2.0913
C2	1.3629		1.3024	2.1184	2.1489	1.0869	3.1541	3.1611
N3	2.2533	1.3024		1.3931	2.2487	2.1529	2.1704	3.3252
C4	2.2173	2.1184	1.3931		1.3642	3.1898	1.0868	2.2700
C5	1.3727	2.1489	2.2487	1.3642		3.1653	2.2162	1.0846
H6	2.0850	1.0869	2.1529	3.1898	3.1653		4.1958	4.1075
H7	3.2795	3.1541	2.1704	1.0868	2.2162	4.1958		2.8260
H8	2.0913	3.1611	3.3252	2.2700	1.0846	4.1075	2.8260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.414	O1	C2	H6	116.208
O1	C5	C4	108.214	O1	C5	H8	116.159
C2	O1	C5	103.536	C2	N3	C4	103.557
N3	C2	H6	128.378	N3	C4	C5	109.279
N3	C4	H7	121.643	C4	C5	H8	135.628
C5	C4	H7	129.078

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.111
2	C	0.077
3	N	-0.261
4	C	-0.100
5	C	-0.044
6	H	0.156
7	H	0.131
8	H	0.150

	x	y	z	Total
	-1.312	-0.732	0.000	1.502
CHELPG
AIM
ESP

	x	y	z
x	6.040	0.050	0.000
y	0.050	7.045	0.000
z	0.000	0.000	3.007

<r²>	76.100
(<r²>)^1/2	8.724

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)