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	hartrees
Energy at 0K	-245.805946
Energy at 298.15K	-245.810438
HF Energy	-245.805946
Nuclear repulsion energy	161.942051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3209	0.34
2	A'	3228	3192	0.92
3	A'	3208	3171	2.57
4	A'	1528	1511	10.76
5	A'	1486	1470	29.89
6	A'	1323	1308	2.53
7	A'	1230	1216	0.29
8	A'	1131	1118	21.45
9	A'	1112	1100	6.13
10	A'	1064	1052	3.46
11	A'	1049	1037	42.41
12	A'	891	881	23.63
13	A'	881	871	9.40
14	A"	828	819	6.42
15	A"	783	774	37.28
16	A"	718	710	30.24
17	A"	643	636	24.04
18	A"	604	597	3.47

Atom	x (Å)	y (Å)
O1	-1.112	0.311
C2	0.000	1.107
N3	1.136	0.464
C4	0.762	-0.881
C5	-0.604	-0.969
H6	-0.170	2.181
H7	1.501	-1.680
H8	-1.328	-1.778

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3674	2.2532	2.2208	1.3778	2.0939	3.2849	2.1008
C2	1.3674		1.3050	2.1282	2.1619	1.0881	3.1646	3.1762
N3	2.2532	1.3050		1.3956	2.2538	2.1577	2.1742	3.3316
C4	2.2208	2.1282	1.3956		1.3682	3.2007	1.0883	2.2746
C5	1.3778	2.1619	2.2538	1.3682		3.1803	2.2211	1.0862
H6	2.0939	1.0881	2.1577	3.2007	3.1803		4.2070	4.1257
H7	3.2849	3.1646	2.1742	1.0883	2.2211	4.2070		2.8307
H8	2.1008	3.1762	3.3316	2.2746	1.0862	4.1257	2.8307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.923	O1	C2	H6	116.563
O1	C5	C4	107.949	O1	C5	H8	116.500
C2	O1	C5	103.909	C2	N3	C4	103.957
N3	C2	H6	128.513	N3	C4	C5	109.262
N3	C4	H7	121.675	C4	C5	H8	135.551
C5	C4	H7	129.063

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBE/6-31+G**

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	-0.211
2	C	0.091
3	N	-0.244
4	C	-0.111
5	C	-0.025
6	H	0.169
7	H	0.160
8	H	0.171

	x	y	z	Total
	-1.333	-0.861	0.000	1.586
CHELPG
AIM
ESP

	x	y	z
x	7.075	0.159	0.000
y	0.159	7.608	0.000
z	0.000	0.000	4.180

<r²>	77.088
(<r²>)^1/2	8.780

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)