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	hartrees
Energy at 0K	-246.162067
Energy at 298.15K	-246.166700
HF Energy	-246.162067
Nuclear repulsion energy	163.550920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3185	0.51
2	A'	3267	3158	0.47
3	A'	3257	3148	2.67
4	A'	1577	1524	11.75
5	A'	1528	1477	25.98
6	A'	1359	1314	4.30
7	A'	1279	1236	0.13
8	A'	1164	1125	17.25
9	A'	1117	1080	11.32
10	A'	1096	1060	14.18
11	A'	1070	1035	31.97
12	A'	928	898	16.84
13	A'	917	886	20.45
14	A"	890	860	1.17
15	A"	848	820	20.87
16	A"	768	742	33.76
17	A"	668	645	25.62
18	A"	629	608	6.15

Atom	x (Å)	y (Å)
O1	-1.099	0.308
C2	0.000	1.100
N3	1.120	0.463
C4	0.752	-0.876
C5	-0.595	-0.964
H6	-0.167	2.163
H7	1.482	-1.665
H8	-1.307	-1.767

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3545	2.2245	2.1969	1.3687	2.0757	3.2488	2.0858
C2	1.3545		1.2886	2.1138	2.1481	1.0758	3.1372	3.1509
N3	2.2245	1.2886		1.3884	2.2309	2.1320	2.1588	3.2960
C4	2.1969	2.1138	1.3884		1.3491	3.1742	1.0754	2.2432
C5	1.3687	2.1481	2.2309	1.3491		3.1561	2.1915	1.0733
H6	2.0757	1.0758	2.1320	3.1742	3.1561		4.1680	4.0920
H7	3.2488	3.1372	2.1588	1.0754	2.1915	4.1680		2.7904
H8	2.0858	3.1509	3.2960	2.2432	1.0733	4.0920	2.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.602	O1	C2	H6	116.853
O1	C5	C4	107.860	O1	C5	H8	116.807
C2	O1	C5	104.148	C2	N3	C4	104.237
N3	C2	H6	128.545	N3	C4	C5	109.152
N3	C4	H7	121.854	C4	C5	H8	135.333
C5	C4	H7	128.993

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.168
2	C	0.071
3	N	-0.185
4	C	-0.115
5	C	-0.004
6	H	0.131
7	H	0.127
8	H	0.142

	x	y	z	Total
	-1.289	-0.793	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	6.371	0.063	0.000
y	0.063	7.187	0.000
z	0.000	0.000	3.652

<r²>	75.655
(<r²>)^1/2	8.698

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)