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	hartrees
Energy at 0K	-245.952457
Energy at 298.15K	-245.957043
HF Energy	-245.668355
Nuclear repulsion energy	163.315758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3179	0.51
2	A'	3308	3156	0.77
3	A'	3296	3145	2.49
4	A'	1572	1500	8.52
5	A'	1532	1462	31.72
6	A'	1364	1302	5.35
7	A'	1292	1233	0.37
8	A'	1172	1118	21.45
9	A'	1121	1070	10.08
10	A'	1103	1052	14.36
11	A'	1076	1026	38.68
12	A'	930	887	18.89
13	A'	919	877	17.23
14	A"	835	797	2.34
15	A"	823	786	36.39
16	A"	741	707	24.24
17	A"	657	627	28.40
18	A"	613	585	3.22

Atom	x (Å)	y (Å)
O1	-1.102	0.308
C2	0.000	1.100
N3	1.124	0.464
C4	0.753	-0.876
C5	-0.596	-0.965
H6	-0.168	2.162
H7	1.483	-1.664
H8	-1.308	-1.767

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3571	2.2312	2.2007	1.3702	2.0757	3.2518	2.0853
C2	1.3571		1.2912	2.1143	2.1491	1.0748	3.1368	3.1512
N3	2.2312	1.2912		1.3898	2.2353	2.1330	2.1579	3.2998
C4	2.2007	2.1143	1.3898		1.3515	3.1737	1.0746	2.2454
C5	1.3702	2.1491	2.2353	1.3515		3.1557	2.1933	1.0727
H6	2.0757	1.0748	2.1330	3.1737	3.1557		4.1666	4.0907
H7	3.2518	3.1368	2.1579	1.0746	2.1933	4.1666		2.7932
H8	2.0853	3.1512	3.2998	2.2454	1.0727	4.0907	2.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.788	O1	C2	H6	116.725
O1	C5	C4	107.912	O1	C5	H8	116.685
C2	O1	C5	103.995	C2	N3	C4	104.052
N3	C2	H6	128.487	N3	C4	C5	109.252
N3	C4	H7	121.716	C4	C5	H8	135.403
C5	C4	H7	129.031

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP=FULL/TZVP

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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All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B2PLYP=FULL/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)