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	hartrees
Energy at 0K	-245.918768
Energy at 298.15K	-245.923188
HF Energy	-245.918768
Nuclear repulsion energy	158.953188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3256	0.44
2	A'	3271	3246	0.30
3	A'	3239	3214	2.34
4	A'	1492	1481	3.75
5	A'	1433	1422	18.48
6	A'	1290	1280	11.80
7	A'	1230	1220	0.42
8	A'	1126	1118	8.99
9	A'	1030	1022	1.40
10	A'	979	971	16.34
11	A'	946	938	19.40
12	A'	867	860	18.55
13	A'	845	839	32.15
14	A"	850	843	4.32
15	A"	776	771	45.44
16	A"	735	729	16.54
17	A"	636	631	20.11
18	A"	592	588	7.99

Atom	x (Å)	y (Å)
O1	-1.121	0.311
C2	0.000	1.148
N3	1.137	0.474
C4	0.769	-0.900
C5	-0.605	-1.002
H6	-0.166	2.218
H7	1.511	-1.689
H8	-1.318	-1.814

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3991	2.2635	2.2445	1.4110	2.1324	3.3061	2.1345
C2	1.3991		1.3216	2.1884	2.2340	1.0821	3.2151	3.2428
N3	2.2635	1.3216		1.4234	2.2831	2.1764	2.1958	3.3564
C4	2.2445	2.1884	1.4234		1.3770	3.2553	1.0835	2.2782
C5	1.4110	2.2340	2.2831	1.3770		3.2497	2.2249	1.0812
H6	2.1324	1.0821	2.1764	3.2553	3.2497		4.2518	4.1935
H7	3.3061	3.2151	2.1958	1.0835	2.2249	4.2518		2.8327
H8	2.1345	3.2428	3.3564	2.2782	1.0812	4.1935	2.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.570	O1	C2	H6	117.936
O1	C5	C4	107.224	O1	C5	H8	117.232
C2	O1	C5	105.306	C2	N3	C4	105.676
N3	C2	H6	129.493	N3	C4	C5	109.225
N3	C4	H7	121.718	C4	C5	H8	135.544
C5	C4	H7	129.057

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: BLYP/6-31G

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	-0.411
2	C	0.208
3	N	-0.327
4	C	-0.033
5	C	0.098
6	H	0.169
7	H	0.139
8	H	0.157

	x	y	z	Total
	-1.032	-1.047	0.000	1.470
CHELPG
AIM
ESP

	x	y	z
x	5.879	0.019	0.000
y	0.019	6.813	0.000
z	0.000	0.000	2.269

<r²>	79.025
(<r²>)^1/2	8.890

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)