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	hartrees
Energy at 0K	-245.850720
Energy at 298.15K	-245.855334
HF Energy	-245.605114
Nuclear repulsion energy	162.624009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3189	0.49
2	A'	3307	3167	0.39
3	A'	3291	3152	2.35
4	A'	1576	1510	8.48
5	A'	1538	1473	27.21
6	A'	1359	1302	3.51
7	A'	1266	1213	0.34
8	A'	1167	1118	24.13
9	A'	1136	1088	8.51
10	A'	1101	1054	6.00
11	A'	1078	1032	35.15
12	A'	924	885	20.89
13	A'	914	875	14.60
14	A"	868	832	1.19
15	A"	835	800	24.05
16	A"	760	728	26.30
17	A"	666	638	22.60
18	A"	628	602	4.59

Atom	x (Å)	y (Å)
O1	-1.108	0.311
C2	0.000	1.098
N3	1.134	0.464
C4	0.758	-0.878
C5	-0.602	-0.963
H6	-0.171	2.171
H7	1.494	-1.677
H8	-1.326	-1.771

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3596	2.2472	2.2127	1.3710	2.0833	3.2747	2.0936
C2	1.3596		1.2993	2.1166	2.1480	1.0863	3.1522	3.1611
N3	2.2472	1.2993		1.3931	2.2474	2.1487	2.1712	3.3232
C4	2.2127	2.1166	1.3931		1.3631	3.1873	1.0865	2.2671
C5	1.3710	2.1480	2.2474	1.3631		3.1642	2.2143	1.0843
H6	2.0833	1.0863	2.1487	3.1873	3.1642		4.1931	4.1083
H7	3.2747	3.1522	2.1712	1.0865	2.2143	4.1931		2.8207
H8	2.0936	3.1611	3.3232	2.2671	1.0843	4.1083	2.8207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.361	O1	C2	H6	116.361
O1	C5	C4	108.055	O1	C5	H8	116.521
C2	O1	C5	103.743	C2	N3	C4	103.595
N3	C2	H6	128.278	N3	C4	C5	109.245
N3	C4	H7	121.742	C4	C5	H8	135.424
C5	C4	H7	129.013

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP/cc-pVDZ

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	-0.178
2	C	0.196
3	N	-0.208
4	C	0.016
5	C	0.089
6	H	0.042
7	H	0.016
8	H	0.027

	x	y	z	Total
	-1.279	-0.735	0.000	1.475
CHELPG
AIM
ESP

	x	y	z
x	5.814	0.012	0.000
y	0.012	6.741	0.000
z	0.000	0.000	2.731

<r²>	76.235
(<r²>)^1/2	8.731

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)