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	hartrees
Energy at 0K	-246.140801
Energy at 298.15K	-246.145387
HF Energy	-246.140801
Nuclear repulsion energy	163.142825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3180	1.73
2	A'	3284	3163	0.82
3	A'	3260	3140	4.43
4	A'	1576	1518	12.24
5	A'	1533	1476	27.94
6	A'	1360	1310	3.93
7	A'	1278	1231	0.39
8	A'	1165	1122	18.66
9	A'	1126	1084	10.78
10	A'	1093	1053	14.32
11	A'	1073	1034	36.17
12	A'	919	885	20.40
13	A'	909	875	16.14
14	A"	861	830	4.10
15	A"	822	791	32.05
16	A"	751	723	29.38
17	A"	663	639	24.18
18	A"	624	601	4.66

Atom	x (Å)	y (Å)
O1	-1.106	0.308
C2	0.000	1.096
N3	1.129	0.464
C4	0.755	-0.874
C5	-0.597	-0.964
H6	-0.172	2.160
H7	1.490	-1.664
H8	-1.318	-1.763

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3578	2.2399	2.2051	1.3700	2.0738	3.2605	2.0823
C2	1.3578		1.2933	2.1101	2.1444	1.0779	3.1366	3.1482
N3	2.2399	1.2933		1.3898	2.2398	2.1372	2.1586	3.3084
C4	2.2051	2.1101	1.3898		1.3551	3.1730	1.0789	2.2553
C5	1.3700	2.1444	2.2398	1.3551		3.1524	2.2019	1.0764
H6	2.0738	1.0779	2.1372	3.1730	3.1524		4.1697	4.0870
H7	3.2605	3.1366	2.1586	1.0789	2.2019	4.1697		2.8100
H8	2.0823	3.1482	3.3084	2.2553	1.0764	4.0870	2.8100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.303	O1	C2	H6	116.264
O1	C5	C4	108.032	O1	C5	H8	116.165
C2	O1	C5	103.651	C2	N3	C4	103.653
N3	C2	H6	128.433	N3	C4	C5	109.361
N3	C4	H7	121.444	C4	C5	H8	135.803
C5	C4	H7	129.196

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: TPSSh/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	-0.230
2	C	0.109
3	N	-0.311
4	C	-0.141
5	C	-0.080
6	H	0.228
7	H	0.205
8	H	0.219

	x	y	z	Total
	-1.297	-0.812	0.000	1.530
CHELPG
AIM
ESP

	x	y	z
x	6.000	0.050	0.000
y	0.050	6.783	0.000
z	0.000	0.000	3.041

<r²>	75.774
(<r²>)^1/2	8.705

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)