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	hartrees
Energy at 0K	-245.929835
Energy at 298.15K	-245.934331
HF Energy	-245.929835
Nuclear repulsion energy	161.933971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3206	0.74
2	A'	3244	3189	0.37
3	A'	3222	3167	3.33
4	A'	1531	1505	9.61
5	A'	1489	1464	31.59
6	A'	1324	1301	3.09
7	A'	1243	1222	0.23
8	A'	1131	1111	16.05
9	A'	1106	1087	7.99
10	A'	1055	1037	22.91
11	A'	1046	1028	27.09
12	A'	898	883	28.84
13	A'	895	879	8.71
14	A"	829	815	6.82
15	A"	784	771	35.29
16	A"	715	703	29.17
17	A"	645	634	25.16
18	A"	604	594	4.33

Atom	x (Å)	y (Å)
O1	-1.111	0.309
C2	0.000	1.112
N3	1.132	0.466
C4	0.761	-0.881
C5	-0.601	-0.975
H6	-0.173	2.181
H7	1.500	-1.674
H8	-1.323	-1.780

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3711	2.2491	2.2189	1.3816	2.0940	3.2788	2.0996
C2	1.3711		1.3034	2.1336	2.1716	1.0828	3.1641	3.1800
N3	2.2491	1.3034		1.3976	2.2540	2.1549	2.1718	3.3274
C4	2.2189	2.1336	1.3976		1.3654	3.2014	1.0835	2.2694
C5	1.3816	2.1716	2.2540	1.3654		3.1846	2.2139	1.0812
H6	2.0940	1.0828	2.1549	3.2014	3.1846		4.2023	4.1243
H7	3.2788	3.1641	2.1718	1.0835	2.2139	4.2023		2.8242
H8	2.0996	3.1800	3.3274	2.2694	1.0812	4.1243	2.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.419	O1	C2	H6	116.810
O1	C5	C4	107.741	O1	C5	H8	116.631
C2	O1	C5	104.305	C2	N3	C4	104.364
N3	C2	H6	128.771	N3	C4	C5	109.171
N3	C4	H7	121.750	C4	C5	H8	135.628
C5	C4	H7	129.079

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B97D3/6-31+G**

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	-0.242
2	C	0.122
3	N	-0.257
4	C	-0.105
5	C	0.001
6	H	0.163
7	H	0.153
8	H	0.165

	x	y	z	Total
	-1.298	-0.874	0.000	1.564
CHELPG
AIM
ESP

	x	y	z
x	7.045	0.156	0.000
y	0.156	7.557	0.000
z	0.000	0.000	4.165

<r²>	76.991
(<r²>)^1/2	8.774

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)