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	hartrees
Energy at 0K	-44.514052
Energy at 298.15K	-44.518574
HF Energy	-44.514052
Nuclear repulsion energy	82.276989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3337	3232	0.93
2	A'	3327	3222	0.53
3	A'	3295	3191	3.93
4	A'	1526	1478	3.95
5	A'	1464	1418	24.78
6	A'	1318	1276	7.49
7	A'	1246	1207	0.46
8	A'	1140	1104	21.73
9	A'	1074	1040	2.80
10	A'	1029	996	9.27
11	A'	1013	981	44.65
12	A'	891	863	15.06
13	A'	880	853	28.82
14	A"	884	856	3.16
15	A"	842	815	54.91
16	A"	771	747	60.02
17	A"	645	624	23.46
18	A"	599	580	10.12

Atom	x (Å)	y (Å)
O1	-1.135	0.308
C2	0.000	1.142
N3	1.146	0.481
C4	0.778	-0.897
C5	-0.607	-1.004
H6	-0.174	2.211
H7	1.529	-1.679
H8	-1.324	-1.815

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.4081	2.2875	2.2614	1.4143	2.1320	3.3235	2.1318
C2	1.4081		1.3226	2.1821	2.2297	1.0837	3.2084	3.2395
N3	2.2875	1.3226		1.4262	2.2975	2.1760	2.1940	3.3722
C4	2.2614	2.1821	1.4262		1.3897	3.2508	1.0839	2.2939
C5	1.4143	2.2297	2.2975	1.3897		3.2442	2.2401	1.0824
H6	2.1320	1.0837	2.1760	3.2508	3.2442		4.2467	4.1874
H7	3.3235	3.2084	2.1940	1.0839	2.2401	4.2467		2.8556
H8	2.1318	3.2395	3.3722	2.2939	1.0824	4.1874	2.8556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	113.757	O1	C2	H6	117.057
O1	C5	C4	107.504	O1	C5	H8	116.635
C2	O1	C5	104.370	C2	N3	C4	105.026
N3	C2	H6	129.186	N3	C4	C5	109.343
N3	C4	H7	121.264	C4	C5	H8	135.861
C5	C4	H7	129.393

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYP/CEP-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	-0.110
2	C	-0.410
3	N	0.147
4	C	-0.359
5	C	-0.147
6	H	0.282
7	H	0.296
8	H	0.300

	x	y	z	Total
	-1.142	-1.192	0.000	1.651
CHELPG
AIM
ESP

	x	y	z
x	6.053	0.060	0.000
y	0.060	6.576	0.000
z	0.000	0.000	2.871

<r²>	65.262
(<r²>)^1/2	8.078

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)