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	hartrees
Energy at 0K	-246.017523
Energy at 298.15K	-246.022015
HF Energy	-246.017523
Nuclear repulsion energy	161.749062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3208	0.97
2	A'	3205	3187	0.35
3	A'	3188	3170	2.91
4	A'	1508	1500	7.22
5	A'	1468	1460	21.56
6	A'	1305	1297	4.85
7	A'	1236	1229	0.33
8	A'	1125	1119	12.29
9	A'	1080	1074	4.68
10	A'	1042	1037	24.12
11	A'	1031	1026	17.56
12	A'	892	887	22.89
13	A'	886	881	13.46
14	A"	823	819	6.70
15	A"	787	782	19.97
16	A"	725	721	16.95
17	A"	648	644	17.89
18	A"	608	605	2.99

Atom	x (Å)	y (Å)
O1	-1.113	0.311
C2	0.000	1.108
N3	1.136	0.466
C4	0.761	-0.883
C5	-0.602	-0.971
H6	-0.172	2.179
H7	1.498	-1.680
H8	-1.326	-1.776

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3692	2.2547	2.2227	1.3804	2.0917	3.2836	2.0979
C2	1.3692		1.3051	2.1319	2.1646	1.0848	3.1647	3.1743
N3	2.2547	1.3051		1.4001	2.2553	2.1557	2.1758	3.3298
C4	2.2227	2.1319	1.4001		1.3663	3.2014	1.0849	2.2702
C5	1.3804	2.1646	2.2553	1.3663		3.1794	2.2164	1.0825
H6	2.0917	1.0848	2.1557	3.2014	3.1794		4.2047	4.1200
H7	3.2836	3.1647	2.1758	1.0849	2.2164	4.2047		2.8256
H8	2.0979	3.1743	3.3298	2.2702	1.0825	4.1200	2.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.920	O1	C2	H6	116.468
O1	C5	C4	108.046	O1	C5	H8	116.300
C2	O1	C5	103.864	C2	N3	C4	103.956
N3	C2	H6	128.613	N3	C4	C5	109.215
N3	C4	H7	121.707	C4	C5	H8	135.654
C5	C4	H7	129.078

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: BLYP/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	-0.093
2	C	0.077
3	N	-0.238
4	C	-0.085
5	C	-0.029
6	H	0.134
7	H	0.107
8	H	0.127

	x	y	z	Total
	-1.261	-0.753	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	6.053	0.042	0.000
y	0.042	7.077	0.000
z	0.000	0.000	2.972

<r²>	76.626
(<r²>)^1/2	8.754

All results from a given calculation for C3H3NO (Oxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)