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	hartrees
Energy at 0K	-246.034529
Energy at 298.15K	-246.039170
HF Energy	-246.034529
Nuclear repulsion energy	164.333117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3190	1.30
2	A'	3304	3167	0.63
3	A'	3288	3152	3.91
4	A'	1615	1548	19.25
5	A'	1566	1501	26.55
6	A'	1386	1329	3.41
7	A'	1284	1231	0.38
8	A'	1195	1145	26.52
9	A'	1158	1110	12.35
10	A'	1122	1075	5.63
11	A'	1100	1055	40.43
12	A'	936	898	17.86
13	A'	921	883	17.51
14	A"	881	845	1.41
15	A"	846	811	24.43
16	A"	770	738	35.31
17	A"	672	645	26.85
18	A"	635	609	5.36

Atom	x (Å)	y (Å)
O1	-1.097	0.307
C2	0.000	1.087
N3	1.121	0.461
C4	0.749	-0.868
C5	-0.594	-0.955
H6	-0.170	2.149
H7	1.481	-1.658
H8	-1.312	-1.754

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3458	2.2226	2.1879	1.3583	2.0623	3.2406	2.0723
C2	1.3458		1.2835	2.0937	2.1267	1.0761	3.1186	3.1295
N3	2.2226	1.2835		1.3804	2.2240	2.1253	2.1494	3.2902
C4	2.1879	2.0937	1.3804		1.3459	3.1546	1.0765	2.2432
C5	1.3583	2.1267	2.2240	1.3459		3.1333	2.1905	1.0742
H6	2.0623	1.0761	2.1253	3.1546	3.1333		4.1499	4.0672
H7	3.2406	3.1186	2.1494	1.0765	2.1905	4.1499		2.7940
H8	2.0723	3.1295	3.2902	2.2432	1.0742	4.0672	2.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.394	O1	C2	H6	116.315
O1	C5	C4	108.014	O1	C5	H8	116.363
C2	O1	C5	103.713	C2	N3	C4	103.559
N3	C2	H6	128.292	N3	C4	C5	109.320
N3	C4	H7	121.565	C4	C5	H8	135.623
C5	C4	H7	129.115

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B1B95/6-311G*

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	-0.216
2	C	0.085
3	N	-0.298
4	C	-0.166
5	C	-0.101
6	H	0.241
7	H	0.221
8	H	0.235

	x	y	z	Total
	-1.314	-0.806	0.000	1.541
CHELPG
AIM
ESP

	x	y	z
x	5.877	0.038	0.000
y	0.038	6.623	0.000
z	0.000	0.000	3.009

<r²>	74.913
(<r²>)^1/2	8.655

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)