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	hartrees
Energy at 0K	-246.156180
Energy at 298.15K	-246.160794
HF Energy	-246.156180
Nuclear repulsion energy	163.387724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3182	0.53
2	A'	3276	3156	0.79
3	A'	3265	3146	2.65
4	A'	1576	1518	12.23
5	A'	1527	1471	29.19
6	A'	1359	1309	4.33
7	A'	1282	1235	0.23
8	A'	1163	1121	17.52
9	A'	1115	1074	12.74
10	A'	1094	1054	15.01
11	A'	1069	1030	37.23
12	A'	931	897	18.36
13	A'	918	885	19.57
14	A"	873	841	1.67
15	A"	837	806	27.20
16	A"	763	735	32.76
17	A"	663	639	26.79
18	A"	623	600	5.50

Atom	x (Å)	y (Å)
O1	-1.099	0.308
C2	0.000	1.103
N3	1.120	0.464
C4	0.752	-0.876
C5	-0.595	-0.967
H6	-0.167	2.166
H7	1.485	-1.665
H8	-1.308	-1.770

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3564	2.2245	2.1976	1.3704	2.0793	3.2509	2.0885
C2	1.3564		1.2892	2.1170	2.1531	1.0768	3.1407	3.1567
N3	2.2245	1.2892		1.3897	2.2334	2.1339	2.1600	3.2997
C4	2.1976	2.1170	1.3897		1.3504	3.1784	1.0765	2.2461
C5	1.3704	2.1531	2.2334	1.3504		3.1622	2.1941	1.0744
H6	2.0793	1.0768	2.1339	3.1784	3.1622		4.1721	4.0988
H7	3.2509	3.1407	2.1600	1.0765	2.1941	4.1721		2.7951
H8	2.0885	3.1567	3.2997	2.2461	1.0744	4.0988	2.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.434	O1	C2	H6	116.959
O1	C5	C4	107.738	O1	C5	H8	116.838
C2	O1	C5	104.295	C2	N3	C4	104.353
N3	C2	H6	128.607	N3	C4	C5	109.180
N3	C4	H7	121.769	C4	C5	H8	135.424
C5	C4	H7	129.051

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3LYPultrafine/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	-0.143
2	C	0.004
3	N	-0.118
4	C	-0.145
5	C	-0.015
6	H	0.141
7	H	0.134
8	H	0.143

	x	y	z	Total
	-1.291	-0.867	0.000	1.555
CHELPG
AIM
ESP

	x	y	z
x	6.478	0.074	0.000
y	0.074	7.073	0.000
z	0.000	0.000	3.805

<r²>	75.945
(<r²>)^1/2	8.715

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)