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	hartrees
Energy at 0K	-245.914449
Energy at 298.15K	-245.918934
HF Energy	-245.914449
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3197	1.57
2	A'	3242	3178	1.07
3	A'	3219	3156	4.92
4	A'	1541	1511	8.16
5	A'	1500	1471	25.43
6	A'	1332	1306	4.28
7	A'	1250	1226	0.23
8	A'	1139	1117	14.40
9	A'	1110	1089	7.11
10	A'	1063	1042	21.57
11	A'	1053	1033	22.20
12	A'	901	883	17.53
13	A'	898	880	20.73
14	A"	822	806	6.67
15	A"	775	760	25.08
16	A"	710	696	18.33
17	A"	651	638	21.41
18	A"	610	598	3.21

Atom	x (Å)	y (Å)
O1	-1.112	0.309
C2	0.000	1.108
N3	1.134	0.467
C4	0.760	-0.880
C5	-0.600	-0.973
H6	-0.175	2.178
H7	1.501	-1.673
H8	-1.325	-1.777

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3699	2.2516	2.2180	1.3804	2.0911	3.2792	2.0965
C2	1.3699		1.3026	2.1283	2.1663	1.0840	3.1599	3.1748
N3	2.2516	1.3026		1.3972	2.2539	2.1543	2.1707	3.3284
C4	2.2180	2.1283	1.3972		1.3639	3.1975	1.0848	2.2700
C5	1.3804	2.1663	2.2539	1.3639		3.1798	2.2142	1.0821
H6	2.0911	1.0840	2.1543	3.1975	3.1798		4.1994	4.1187
H7	3.2792	3.1599	2.1707	1.0848	2.2142	4.1994		2.8272
H8	2.0965	3.1748	3.3284	2.2700	1.0821	4.1187	2.8272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.910	O1	C2	H6	116.489
O1	C5	C4	107.883	O1	C5	H8	116.372
C2	O1	C5	103.928	C2	N3	C4	103.947
N3	C2	H6	128.601	N3	C4	C5	109.331
N3	C4	H7	121.556	C4	C5	H8	135.745
C5	C4	H7	129.113

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B97D3/6-31G*

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	-0.369
2	C	0.235
3	N	-0.393
4	C	-0.041
5	C	0.057
6	H	0.180
7	H	0.159
8	H	0.172

	x	y	z	Total
	-1.265	-0.814	0.000	1.504
CHELPG
AIM
ESP

	x	y	z
x	5.868	0.039	0.000
y	0.039	6.764	0.000
z	0.000	0.000	2.528

<r²>	76.343
(<r²>)^1/2	8.737

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)