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	hartrees
Energy at 0K	-245.826630
Energy at 298.15K	-245.831215
HF Energy	-245.586080
Nuclear repulsion energy	162.937606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3181	0.47
2	A'	3332	3162	0.27
3	A'	3314	3146	2.60
4	A'	1592	1511	9.41
5	A'	1551	1472	27.62
6	A'	1379	1309	5.62
7	A'	1294	1228	0.23
8	A'	1188	1128	24.53
9	A'	1139	1081	8.36
10	A'	1119	1062	8.64
11	A'	1087	1032	35.64
12	A'	926	879	16.86
13	A'	916	870	18.86
14	A"	855	812	3.55
15	A"	826	784	23.62
16	A"	750	712	22.35
17	A"	666	632	24.95
18	A"	625	594	3.57

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	-0.170	2.164
H7	1.488	-1.667
H8	-1.316	-1.767

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3591	2.2419	2.2070	1.3714	2.0773	3.2618	2.0870
C2	1.3591		1.2962	2.1141	2.1485	1.0784	3.1410	3.1536
N3	2.2419	1.2962		1.3913	2.2427	2.1399	2.1612	3.3108
C4	2.2070	2.1141	1.3913		1.3569	3.1772	1.0787	2.2550
C5	1.3714	2.1485	2.2427	1.3569		3.1575	2.2019	1.0764
H6	2.0773	1.0784	2.1399	3.1772	3.1575		4.1745	4.0944
H7	3.2618	3.1410	2.1612	1.0787	2.2019	4.1745		2.8060
H8	2.0870	3.1536	3.3108	2.2550	1.0764	4.0944	2.8060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.170	O1	C2	H6	116.434
O1	C5	C4	107.979	O1	C5	H8	116.471
C2	O1	C5	103.777	C2	N3	C4	103.694
N3	C2	H6	128.397	N3	C4	C5	109.380
N3	C4	H7	121.575	C4	C5	H8	135.549
C5	C4	H7	129.045

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	-0.393
2	C	0.240
3	N	-0.402
4	C	-0.053
5	C	0.055
6	H	0.192
7	H	0.173
8	H	0.188

	x	y	z	Total
	-1.301	-0.851	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	5.696	0.012	0.000
y	0.012	6.452	0.000
z	0.000	0.000	2.465

<r²>	75.860
(<r²>)^1/2	8.710

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)