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	hartrees
Energy at 0K	-246.000570
Energy at 298.15K	-246.005021
HF Energy	-246.000570
Nuclear repulsion energy	161.344810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3209	1.09
2	A'	3217	3190	0.64
3	A'	3195	3169	4.07
4	A'	1522	1510	6.37
5	A'	1478	1466	24.96
6	A'	1315	1305	4.92
7	A'	1243	1233	0.23
8	A'	1128	1119	12.49
9	A'	1084	1075	6.05
10	A'	1044	1035	17.05
11	A'	1033	1025	27.15
12	A'	888	881	19.72
13	A'	882	875	16.69
14	A"	818	811	5.99
15	A"	770	764	24.21
16	A"	708	703	15.53
17	A"	645	639	18.65
18	A"	604	599	2.85

Atom	x (Å)	y (Å)
O1	-1.117	0.311
C2	0.000	1.110
N3	1.139	0.468
C4	0.763	-0.883
C5	-0.603	-0.974
H6	-0.172	2.184
H7	1.504	-1.680
H8	-1.327	-1.783

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3734	2.2618	2.2275	1.3841	2.0977	3.2917	2.1045
C2	1.3734		1.3076	2.1338	2.1695	1.0876	3.1693	3.1827
N3	2.2618	1.3076		1.4018	2.2617	2.1596	2.1784	3.3390
C4	2.2275	2.1338	1.4018		1.3698	3.2059	1.0881	2.2763
C5	1.3841	2.1695	2.2617	1.3698		3.1871	2.2225	1.0855
H6	2.0977	1.0876	2.1596	3.2059	3.1871		4.2115	4.1315
H7	3.2917	3.1693	2.1784	1.0881	2.2225	4.2115		2.8333
H8	2.1045	3.1827	3.3390	2.2763	1.0855	4.1315	2.8333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.029	O1	C2	H6	116.463
O1	C5	C4	107.969	O1	C5	H8	116.380
C2	O1	C5	103.770	C2	N3	C4	103.861
N3	C2	H6	128.508	N3	C4	C5	109.371
N3	C4	H7	121.552	C4	C5	H8	135.651
C5	C4	H7	129.076

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	-0.350
2	C	0.238
3	N	-0.374
4	C	-0.014
5	C	0.076
6	H	0.153
7	H	0.128
8	H	0.142

	x	y	z	Total
	-1.241	-0.807	0.000	1.480
CHELPG
AIM
ESP

	x	y	z
x	5.884	0.033	0.000
y	0.033	6.835	0.000
z	0.000	0.000	2.509

<r²>	76.961
(<r²>)^1/2	8.773

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)