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	hartrees
Energy at 0K	-244.382692
Energy at 298.15K	-244.387268
HF Energy	-244.209911
Nuclear repulsion energy	159.948553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3370	0.28
2	A'	3353	3353	0.47
3	A'	3337	3337	1.16
4	A'	1524	1524	3.57
5	A'	1468	1468	12.86
6	A'	1332	1332	18.35
7	A'	1282	1282	0.24
8	A'	1165	1165	9.57
9	A'	1041	1041	10.50
10	A'	1026	1026	7.14
11	A'	991	991	21.71
12	A'	899	899	8.96
13	A'	882	882	37.31
14	A"	913	913	0.60
15	A"	858	858	33.74
16	A"	796	796	42.20
17	A"	663	663	19.30
18	A"	621	621	14.80

Atom	x (Å)	y (Å)
O1	-1.114	0.310
C2	0.000	1.147
N3	1.126	0.475
C4	0.763	-0.900
C5	-0.597	-1.000
H6	-0.166	2.206
H7	1.496	-1.683
H8	-1.299	-1.809

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3934	2.2456	2.2329	1.4077	2.1199	3.2833	2.1265
C2	1.3934		1.3114	2.1851	2.2286	1.0718	3.2015	3.2288
N3	2.2456	1.3114		1.4223	2.2682	2.1602	2.1898	3.3310
C4	2.2329	2.1851	1.4223		1.3640	3.2424	1.0723	2.2534
C5	1.4077	2.2286	2.2682	1.3640		3.2348	2.2017	1.0708
H6	2.1199	1.0718	2.1602	3.2424	3.2348		4.2297	4.1715
H7	3.2833	3.2015	2.1898	1.0723	2.2017	4.2297		2.7974
H8	2.1265	3.2288	3.3310	2.2534	1.0708	4.1715	2.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.211	O1	C2	H6	118.026
O1	C5	C4	107.330	O1	C5	H8	117.535
C2	O1	C5	105.431	C2	N3	C4	106.063
N3	C2	H6	129.763	N3	C4	C5	108.966
N3	C4	H7	122.139	C4	C5	H8	135.136
C5	C4	H7	128.895

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP/3-21G

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	-0.464
2	C	0.283
3	N	-0.489
4	C	-0.078
5	C	0.027
6	H	0.255
7	H	0.224
8	H	0.241

	x	y	z	Total
	-1.087	-0.966	0.000	1.454
CHELPG
AIM
ESP

	x	y	z
x	5.227	-0.046	0.000
y	-0.046	6.118	0.000
z	0.000	0.000	1.814

<r²>	78.258
(<r²>)^1/2	8.846

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)