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	hartrees
Energy at 0K	-245.876633
Energy at 298.15K	-245.881235
HF Energy	-245.620057
Nuclear repulsion energy	162.399489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3328	0.48
2	A'	3308	3308	1.03
3	A'	3292	3292	2.47
4	A'	1563	1563	6.68
5	A'	1521	1521	32.32
6	A'	1351	1351	3.70
7	A'	1266	1266	0.26
8	A'	1157	1157	21.54
9	A'	1122	1122	8.20
10	A'	1090	1090	10.63
11	A'	1062	1062	37.20
12	A'	917	917	23.38
13	A'	908	908	10.92
14	A"	866	866	2.15
15	A"	836	836	27.68
16	A"	753	753	35.32
17	A"	660	660	25.31
18	A"	621	621	4.90

Atom	x (Å)	y (Å)
O1	-1.107	0.312
C2	0.000	1.106
N3	1.130	0.463
C4	0.758	-0.882
C5	-0.602	-0.968
H6	-0.168	2.177
H7	1.492	-1.680
H8	-1.322	-1.776

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3623	2.2422	2.2144	1.3756	2.0879	3.2744	2.0990
C2	1.3623		1.3004	2.1278	2.1597	1.0835	3.1606	3.1710
N3	2.2422	1.3004		1.3956	2.2472	2.1495	2.1735	3.3210
C4	2.2144	2.1278	1.3956		1.3633	3.1956	1.0842	2.2645
C5	1.3756	2.1597	2.2472	1.3633		3.1744	2.2122	1.0823
H6	2.0879	1.0835	2.1495	3.1956	3.1744		4.1986	4.1179
H7	3.2744	3.1606	2.1735	1.0842	2.2122	4.1986		2.8161
H8	2.0990	3.1710	3.3210	2.2645	1.0823	4.1179	2.8161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.699	O1	C2	H6	116.774
O1	C5	C4	107.900	O1	C5	H8	116.790
C2	O1	C5	104.154	C2	N3	C4	104.173
N3	C2	H6	128.527	N3	C4	C5	109.074
N3	C4	H7	121.935	C4	C5	H8	135.310
C5	C4	H7	128.991

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP/aug-cc-pVDZ

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	-0.458
2	C	0.626
3	N	-0.419
4	C	0.441
5	C	0.807
6	H	-0.268
7	H	-0.330
8	H	-0.398

	x	y	z	Total
	-1.330	-0.830	0.000	1.568
CHELPG
AIM
ESP

	x	y	z
x	7.096	0.139	0.000
y	0.139	7.824	0.000
z	0.000	0.000	4.533

<r²>	76.849
(<r²>)^1/2	8.766

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)