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	hartrees
Energy at 0K	-246.129305
Energy at 298.15K	-246.133907
HF Energy	-246.129305
Nuclear repulsion energy	163.314533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3186	1.30
2	A'	3275	3165	0.54
3	A'	3257	3147	3.98
4	A'	1580	1527	14.04
5	A'	1532	1480	27.00
6	A'	1360	1314	3.94
7	A'	1277	1234	0.24
8	A'	1163	1124	18.24
9	A'	1121	1083	13.15
10	A'	1096	1059	13.38
11	A'	1072	1036	35.55
12	A'	932	900	18.73
13	A'	920	889	19.72
14	A"	868	839	1.96
15	A"	830	802	24.99
16	A"	754	728	33.63
17	A"	668	645	26.36
18	A"	629	608	6.46

Atom	x (Å)	y (Å)
O1	-1.102	0.308
C2	0.000	1.099
N3	1.124	0.464
C4	0.754	-0.875
C5	-0.596	-0.964
H6	-0.170	2.164
H7	1.488	-1.666
H8	-1.314	-1.766

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3559	2.2306	2.2006	1.3692	2.0760	3.2560	2.0853
C2	1.3559		1.2905	2.1132	2.1476	1.0783	3.1394	3.1520
N3	2.2306	1.2905		1.3898	2.2358	2.1359	2.1607	3.3041
C4	2.2006	2.1132	1.3898		1.3527	3.1763	1.0787	2.2514
C5	1.3692	2.1476	2.2358	1.3527		3.1568	2.1991	1.0763
H6	2.0760	1.0783	2.1359	3.1763	3.1568		4.1728	4.0929
H7	3.2560	3.1394	2.1607	1.0787	2.1991	4.1728		2.8040
H8	2.0853	3.1520	3.3041	2.2514	1.0763	4.0929	2.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.876	O1	C2	H6	116.583
O1	C5	C4	107.889	O1	C5	H8	116.504
C2	O1	C5	104.009	C2	N3	C4	104.015
N3	C2	H6	128.541	N3	C4	C5	109.210
N3	C4	H7	121.648	C4	C5	H8	135.606
C5	C4	H7	129.142

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYPultrafine/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	-0.220
2	C	0.075
3	N	-0.278
4	C	-0.161
5	C	-0.088
6	H	0.232
7	H	0.212
8	H	0.227

	x	y	z	Total
	-1.280	-0.822	0.000	1.521
CHELPG
AIM
ESP

	x	y	z
x	5.949	0.038	0.000
y	0.038	6.735	0.000
z	0.000	0.000	3.019

<r²>	75.771
(<r²>)^1/2	8.705

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)