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	hartrees
Energy at 0K	-244.714437
Energy at 298.15K	-244.718981
HF Energy	-244.714437
Nuclear repulsion energy	159.849133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3232	0.22
2	A'	3330	3216	0.15
3	A'	3311	3197	1.22
4	A'	1517	1465	4.07
5	A'	1461	1411	12.32
6	A'	1320	1274	14.83
7	A'	1261	1218	0.12
8	A'	1152	1113	9.92
9	A'	1040	1004	7.01
10	A'	1020	985	11.42
11	A'	984	951	17.31
12	A'	889	858	9.22
13	A'	875	845	36.19
14	A"	913	882	1.82
15	A"	844	815	48.16
16	A"	794	767	39.83
17	A"	656	633	17.97
18	A"	614	593	12.77

Atom	x (Å)	y (Å)
O1	-1.116	0.309
C2	0.000	1.145
N3	1.130	0.475
C4	0.764	-0.898
C5	-0.598	-1.000
H6	-0.168	2.205
H7	1.499	-1.682
H8	-1.303	-1.808

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3944	2.2521	2.2347	1.4076	2.1200	3.2873	2.1259
C2	1.3944		1.3131	2.1812	2.2263	1.0736	3.1999	3.2281
N3	2.2521	1.3131		1.4214	2.2719	2.1625	2.1890	3.3370
C4	2.2347	2.1812	1.4214		1.3662	3.2404	1.0747	2.2590
C5	1.4076	2.2263	2.2719	1.3662		3.2336	2.2058	1.0730
H6	2.1200	1.0736	2.1625	3.2404	3.2336		4.2299	4.1711
H7	3.2873	3.1999	2.1890	1.0747	2.2058	4.2299		2.8054
H8	2.1259	3.2281	3.3370	2.2590	1.0730	4.1711	2.8054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.532	O1	C2	H6	117.814
O1	C5	C4	107.334	O1	C5	H8	117.329
C2	O1	C5	105.226	C2	N3	C4	105.748
N3	C2	H6	129.654	N3	C4	C5	109.160
N3	C4	H7	121.945	C4	C5	H8	135.337
C5	C4	H7	128.896

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: TPSSh/3-21G*

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	-0.457
2	C	0.266
3	N	-0.494
4	C	-0.090
5	C	0.007
6	H	0.272
7	H	0.240
8	H	0.257

	x	y	z	Total
	-1.097	-0.952	0.000	1.452
CHELPG
AIM
ESP

	x	y	z
x	5.323	-0.019	0.000
y	-0.019	6.295	0.000
z	0.000	0.000	1.865

<r²>	78.191
(<r²>)^1/2	8.843

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)