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	hartrees
Energy at 0K	-245.837296
Energy at 298.15K	-245.841899
HF Energy	-245.591429
Nuclear repulsion energy	162.968439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3355	0.49
2	A'	3332	3332	0.19
3	A'	3317	3317	2.47
4	A'	1592	1592	8.55
5	A'	1551	1551	28.27
6	A'	1379	1379	5.35
7	A'	1293	1293	0.21
8	A'	1186	1186	23.84
9	A'	1139	1139	8.16
10	A'	1118	1118	8.04
11	A'	1087	1087	35.58
12	A'	925	925	17.35
13	A'	916	916	17.75
14	A"	862	862	2.67
15	A"	831	831	22.97
16	A"	755	755	22.12
17	A"	665	665	24.36
18	A"	625	625	3.51

Atom	x (Å)	y (Å)
O1	-1.106	0.309
C2	0.000	1.099
N3	1.130	0.464
C4	0.755	-0.876
C5	-0.599	-0.965
H6	-0.169	2.162
H7	1.485	-1.667
H8	-1.313	-1.767

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3592	2.2416	2.2067	1.3713	2.0765	3.2593	2.0868
C2	1.3592		1.2963	2.1142	2.1486	1.0767	3.1397	3.1527
N3	2.2416	1.2963		1.3911	2.2425	2.1383	2.1604	3.3087
C4	2.2067	2.1142	1.3911		1.3568	3.1756	1.0767	2.2524
C5	1.3713	2.1486	2.2425	1.3568		3.1562	2.1993	1.0746
H6	2.0765	1.0767	2.1383	3.1756	3.1562		4.1716	4.0926
H7	3.2593	3.1397	2.1604	1.0767	2.1993	4.1716		2.8004
H8	2.0868	3.1527	3.3087	2.2524	1.0746	4.0926	2.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.144	O1	C2	H6	116.484
O1	C5	C4	107.972	O1	C5	H8	116.594
C2	O1	C5	103.795	C2	N3	C4	103.705
N3	C2	H6	128.372	N3	C4	C5	109.383
N3	C4	H7	121.674	C4	C5	H8	135.434
C5	C4	H7	128.942

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP/6-31G**

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	-0.404
2	C	0.301
3	N	-0.417
4	C	0.003
5	C	0.107
6	H	0.145
7	H	0.125
8	H	0.140

	x	y	z	Total
	-1.296	-0.843	0.000	1.546
CHELPG
AIM
ESP

	x	y	z
x	5.721	0.012	0.000
y	0.012	6.494	0.000
z	0.000	0.000	2.495

<r²>	75.842
(<r²>)^1/2	8.709

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)