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	hartrees
Energy at 0K	-244.637075
Energy at 298.15K	-244.641711
HF Energy	-244.637075
Nuclear repulsion energy	161.064924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3226	0.46
2	A'	3360	3207	1.08
3	A'	3343	3191	1.56
4	A'	1549	1479	5.82
5	A'	1499	1431	16.27
6	A'	1347	1286	13.12
7	A'	1277	1219	0.05
8	A'	1167	1114	12.69
9	A'	1077	1029	7.61
10	A'	1051	1003	14.97
11	A'	1033	986	16.61
12	A'	918	876	2.63
13	A'	908	867	44.77
14	A"	945	902	0.70
15	A"	877	837	33.32
16	A"	814	777	50.98
17	A"	672	642	22.10
18	A"	632	603	15.16

Atom	x (Å)	y (Å)
O1	-1.105	0.308
C2	0.000	1.140
N3	1.120	0.472
C4	0.759	-0.895
C5	-0.596	-0.993
H6	-0.166	2.199
H7	1.491	-1.678
H8	-1.299	-1.801

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3834	2.2316	2.2187	1.3978	2.1117	3.2697	2.1186
C2	1.3834		1.3045	2.1719	2.2152	1.0721	3.1888	3.2156
N3	2.2316	1.3045		1.4135	2.2565	2.1537	2.1819	3.3197
C4	2.2187	2.1719	1.4135		1.3584	3.2294	1.0727	2.2488
C5	1.3978	2.2152	2.2565	1.3584		3.2216	2.1970	1.0712
H6	2.1117	1.0721	2.1537	3.2294	3.2216		4.2170	4.1583
H7	3.2697	3.1888	2.1819	1.0727	2.1970	4.2170		2.7934
H8	2.1186	3.2156	3.3197	2.2488	1.0712	4.1583	2.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.211	O1	C2	H6	118.079
O1	C5	C4	107.214	O1	C5	H8	117.595
C2	O1	C5	105.591	C2	N3	C4	106.011
N3	C2	H6	129.710	N3	C4	C5	108.973
N3	C4	H7	122.105	C4	C5	H8	135.191
C5	C4	H7	128.922

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: mPW1PW91/3-21G

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	-0.481
2	C	0.279
3	N	-0.510
4	C	-0.096
5	C	0.008
6	H	0.282
7	H	0.251
8	H	0.267

	x	y	z	Total
	-1.134	-0.973	0.000	1.494
CHELPG
AIM
ESP

	x	y	z
x	5.202	-0.024	0.000
y	-0.024	6.104	0.000
z	0.000	0.000	1.855

<r²>	77.281
(<r²>)^1/2	8.791

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)