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	hartrees
Energy at 0K	-244.819359
Energy at 298.15K	-244.823937
HF Energy	-244.819359
Nuclear repulsion energy	164.094633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3183	0.91
2	A'	3197	3158	2.78
3	A'	3182	3143	2.84
4	A'	1554	1535	17.98
5	A'	1509	1491	20.05
6	A'	1342	1325	2.12
7	A'	1217	1202	0.88
8	A'	1159	1145	24.93
9	A'	1156	1142	3.24
10	A'	1078	1065	8.52
11	A'	1072	1059	35.38
12	A'	917	906	21.35
13	A'	902	891	17.06
14	A"	851	840	2.29
15	A"	802	792	24.96
16	A"	740	731	36.19
17	A"	664	655	29.47
18	A"	628	620	4.38

Atom	x (Å)	y (Å)
O1	-1.097	0.308
C2	0.000	1.092
N3	1.120	0.457
C4	0.752	-0.870
C5	-0.596	-0.955
H6	-0.171	2.167
H7	1.490	-1.668
H8	-1.321	-1.762

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3488	2.2221	2.1918	1.3584	2.0768	3.2551	2.0821
C2	1.3488		1.2879	2.1013	2.1327	1.0877	3.1371	3.1459
N3	2.2221	1.2879		1.3769	2.2226	2.1426	2.1571	3.2996
C4	2.1918	2.1013	1.3769		1.3507	3.1735	1.0874	2.2573
C5	1.3584	2.1327	2.2226	1.3507		3.1506	2.2047	1.0852
H6	2.0768	1.0877	2.1426	3.1735	3.1506		4.1792	4.0939
H7	3.2551	3.1371	2.1571	1.0874	2.2047	4.1792		2.8131
H8	2.0821	3.1459	3.2996	2.2573	1.0852	4.0939	2.8131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.847	O1	C2	H6	116.532
O1	C5	C4	108.002	O1	C5	H8	116.429
C2	O1	C5	103.957	C2	N3	C4	104.049
N3	C2	H6	128.621	N3	C4	C5	109.144
N3	C4	H7	121.726	C4	C5	H8	135.568
C5	C4	H7	129.129

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: LSDA/6-311G**

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	-0.174
2	C	0.119
3	N	-0.272
4	C	-0.098
5	C	-0.043
6	H	0.163
7	H	0.148
8	H	0.157

	x	y	z	Total
	-1.351	-0.798	0.000	1.569
CHELPG
AIM
ESP

	x	y	z
x	6.018	0.056	0.000
y	0.056	6.966	0.000
z	0.000	0.000	3.126

<r²>	75.253
(<r²>)^1/2	8.675

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: LSDA/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)