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	hartrees
Energy at 0K	-245.994673
Energy at 298.15K	-245.999309
HF Energy	-245.994673
Nuclear repulsion energy	163.745309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3184	0.60
2	A'	3286	3159	0.35
3	A'	3275	3148	2.65
4	A'	1592	1530	14.88
5	A'	1547	1487	21.35
6	A'	1370	1317	4.04
7	A'	1274	1225	0.39
8	A'	1187	1141	23.15
9	A'	1146	1102	9.21
10	A'	1116	1073	5.67
11	A'	1090	1048	31.58
12	A'	932	896	16.98
13	A'	917	881	18.07
14	A"	878	844	1.99
15	A"	848	815	18.34
16	A"	774	744	25.65
17	A"	671	645	22.79
18	A"	634	609	3.57

Atom	x (Å)	y (Å)
O1	-1.100	0.309
C2	0.000	1.092
N3	1.125	0.461
C4	0.752	-0.873
C5	-0.597	-0.957
H6	-0.170	2.157
H7	1.482	-1.667
H8	-1.317	-1.758

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3499	2.2305	2.1968	1.3625	2.0691	3.2516	2.0785
C2	1.3499		1.2902	2.1038	2.1344	1.0791	3.1318	3.1396
N3	2.2305	1.2902		1.3855	2.2315	2.1346	2.1576	3.3001
C4	2.1968	2.1038	1.3855		1.3516	3.1677	1.0789	2.2502
C5	1.3625	2.1344	2.2315	1.3516		3.1440	2.1974	1.0768
H6	2.0691	1.0791	2.1346	3.1677	3.1440		4.1661	4.0801
H7	3.2516	3.1318	2.1576	1.0789	2.1974	4.1661		2.8011
H8	2.0785	3.1396	3.3001	2.2502	1.0768	4.0801	2.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.292	O1	C2	H6	116.374
O1	C5	C4	108.076	O1	C5	H8	116.392
C2	O1	C5	103.790	C2	N3	C4	103.619
N3	C2	H6	128.334	N3	C4	C5	109.224
N3	C4	H7	121.715	C4	C5	H8	135.532
C5	C4	H7	129.061

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.159
2	C	0.090
3	N	-0.279
4	C	-0.118
5	C	-0.039
6	H	0.177
7	H	0.154
8	H	0.174

	x	y	z	Total
	-1.331	-0.758	0.000	1.531
CHELPG
AIM
ESP

	x	y	z
x	5.903	0.038	0.000
y	0.038	6.778	0.000
z	0.000	0.000	2.979

<r²>	75.044
(<r²>)^1/2	8.663

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)