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	hartrees
Energy at 0K	-244.725698
Energy at 298.15K	-244.730545
HF Energy	-244.725698
Nuclear repulsion energy	165.699687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3455	3125	0.80
2	A'	3421	3094	0.62
3	A'	3418	3092	3.68
4	A'	1750	1583	32.42
5	A'	1691	1530	30.72
6	A'	1492	1350	13.14
7	A'	1396	1263	0.11
8	A'	1282	1160	39.55
9	A'	1216	1100	16.97
10	A'	1178	1065	16.01
11	A'	1152	1042	41.68
12	A'	1010	914	13.80
13	A'	989	894	23.31
14	A"	1029	931	2.71
15	A"	1004	908	7.86
16	A"	875	792	49.51
17	A"	708	640	31.90
18	A"	669	605	12.56

Atom	x (Å)	y (Å)
O1	-1.076	0.310
C2	0.000	1.084
N3	1.103	0.464
C4	0.737	-0.875
C5	-0.590	-0.952
H6	-0.156	2.140
H7	1.458	-1.661
H8	-1.294	-1.751

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3254	2.1845	2.1663	1.3524	2.0484	3.2105	2.0729
C2	1.3254		1.2650	2.0930	2.1197	1.0680	3.1079	3.1163
N3	2.1845	1.2650		1.3883	2.2074	2.0964	2.1545	3.2637
C4	2.1663	2.0930	1.3883		1.3298	3.1449	1.0664	2.2118
C5	1.3524	2.1197	2.2074	1.3298		3.1227	2.1676	1.0647
H6	2.0484	1.0680	2.0964	3.1449	3.1227		4.1298	4.0544
H7	3.2105	3.1079	2.1545	1.0664	2.1676	4.1298		2.7532
H8	2.0729	3.1163	3.2637	2.2118	1.0647	4.0544	2.7532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.958	O1	C2	H6	117.300
O1	C5	C4	107.733	O1	C5	H8	117.602
C2	O1	C5	104.662	C2	N3	C4	104.056
N3	C2	H6	127.743	N3	C4	C5	108.592
N3	C4	H7	122.195	C4	C5	H8	134.665
C5	C4	H7	129.214

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/daug-cc-pVTZ

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	-0.438
2	C	-0.307
3	N	-1.640
4	C	-0.216
5	C	-0.882
6	H	1.566
7	H	1.000
8	H	0.917

	x	y	z	Total
	-1.360	-0.739	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	6.591	0.084	0.000
y	0.084	7.055	0.000
z	0.000	0.000	4.326

<r²>	74.317
(<r²>)^1/2	8.621

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)