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	hartrees
Energy at 0K	-246.019339
Energy at 298.15K	-246.023885
HF Energy	-246.019339
Nuclear repulsion energy	160.083333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3232	0.98
2	A'	3349	3219	0.64
3	A'	3319	3190	4.20
4	A'	1531	1472	5.16
5	A'	1481	1424	26.15
6	A'	1333	1281	8.12
7	A'	1260	1211	0.34
8	A'	1151	1107	20.33
9	A'	1086	1044	2.34
10	A'	1034	994	9.65
11	A'	1021	981	42.80
12	A'	901	866	19.91
13	A'	891	857	27.50
14	A"	896	862	2.72
15	A"	826	794	57.95
16	A"	780	750	44.00
17	A"	656	631	25.28
18	A"	611	587	13.62

Atom	x (Å)	y (Å)
O1	-1.110	0.312
C2	0.000	1.146
N3	1.129	0.470
C4	0.766	-0.901
C5	-0.607	-0.997
H6	-0.161	2.211
H7	1.503	-1.687
H8	-1.318	-1.804

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3884	2.2448	2.2342	1.4024	2.1229	3.2903	2.1262
C2	1.3884		1.3162	2.1856	2.2270	1.0771	3.2068	3.2308
N3	2.2448	1.3162		1.4180	2.2724	2.1671	2.1885	3.3402
C4	2.2342	2.1856	1.4180		1.3761	3.2471	1.0775	2.2711
C5	1.4024	2.2270	2.2724	1.3761		3.2386	2.2201	1.0757
H6	2.1229	1.0771	2.1671	3.2471	3.2386		4.2380	4.1782
H7	3.2903	3.2068	2.1885	1.0775	2.2201	4.2380		2.8239
H8	2.1262	3.2308	3.3402	2.2711	1.0757	4.1782	2.8239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.173	O1	C2	H6	118.324
O1	C5	C4	107.045	O1	C5	H8	117.575
C2	O1	C5	105.873	C2	N3	C4	106.081
N3	C2	H6	129.503	N3	C4	C5	108.828
N3	C4	H7	121.972	C4	C5	H8	135.381
C5	C4	H7	129.200

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYP/SDD

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	-0.246
2	C	-0.077
3	N	-0.099
4	C	-0.263
5	C	-0.111
6	H	0.264
7	H	0.263
8	H	0.269

	x	y	z	Total
	-1.148	-1.132	0.000	1.612
CHELPG
AIM
ESP

	x	y	z
x	5.896	0.029	0.000
y	0.029	6.521	0.000
z	0.000	0.000	2.640

<r²>	78.386
(<r²>)^1/2	8.854

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)