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	hartrees
Energy at 0K	-245.873396
Energy at 298.15K	-245.877904
HF Energy	-245.873396
Nuclear repulsion energy	162.364767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3194	0.35
2	A'	3206	3170	0.85
3	A'	3192	3157	2.46
4	A'	1522	1505	8.79
5	A'	1481	1465	26.73
6	A'	1316	1302	3.31
7	A'	1234	1220	0.32
8	A'	1124	1111	15.49
9	A'	1101	1089	8.18
10	A'	1053	1041	11.03
11	A'	1044	1032	36.89
12	A'	897	887	22.78
13	A'	887	877	13.36
14	A"	824	815	4.98
15	A"	785	776	34.59
16	A"	723	715	25.92
17	A"	647	639	23.64
18	A"	606	600	3.37

Atom	x (Å)	y (Å)
O1	-1.110	0.309
C2	0.000	1.104
N3	1.131	0.464
C4	0.759	-0.878
C5	-0.600	-0.968
H6	-0.169	2.176
H7	1.497	-1.674
H8	-1.320	-1.777

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3651	2.2463	2.2144	1.3757	2.0906	3.2759	2.0970
C2	1.3651		1.2993	2.1224	2.1571	1.0857	3.1556	3.1691
N3	2.2463	1.2993		1.3929	2.2464	2.1499	2.1691	3.3214
C4	2.2144	2.1224	1.3929		1.3616	3.1924	1.0854	2.2654
C5	1.3757	2.1571	2.2464	1.3616		3.1738	2.2125	1.0834
H6	2.0906	1.0857	2.1499	3.1924	3.1738		4.1954	4.1175
H7	3.2759	3.1556	2.1691	1.0854	2.2125	4.1954		2.8196
H8	2.0970	3.1691	3.3214	2.2654	1.0834	4.1175	2.8196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.907	O1	C2	H6	116.621
O1	C5	C4	107.988	O1	C5	H8	116.516
C2	O1	C5	103.815	C2	N3	C4	104.014
N3	C2	H6	128.473	N3	C4	C5	109.276
N3	C4	H7	121.654	C4	C5	H8	135.496
C5	C4	H7	129.070

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBE/TZVP

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	-0.084
2	C	-0.064
3	N	-0.058
4	C	-0.170
5	C	-0.031
6	H	0.137
7	H	0.130
8	H	0.140

	x	y	z	Total
	-1.298	-0.833	0.000	1.542
CHELPG
AIM
ESP

	x	y	z
x	6.655	0.097	0.000
y	0.097	7.365	0.000
z	0.000	0.000	3.853

<r²>	76.652
(<r²>)^1/2	8.755

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)