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	hartrees
Energy at 0K	-245.016549
Energy at 298.15K	-245.021053
HF Energy	-244.496307
Nuclear repulsion energy	159.422168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3192	0.31
2	A'	3317	3182	0.08
3	A'	3290	3157	1.07
4	A'	1569	1506	2.63
5	A'	1514	1453	26.47
6	A'	1343	1289	11.14
7	A'	1270	1219	0.47
8	A'	1170	1122	17.76
9	A'	1074	1030	28.53
10	A'	1039	997	18.47
11	A'	1022	981	25.45
12	A'	904	867	0.51
13	A'	893	857	49.44
14	A"	830	796	0.00
15	A"	809	776	35.78
16	A"	746	716	20.95
17	A"	640	614	34.04
18	A"	592	568	14.26

Atom	x (Å)	y (Å)
O1	-1.112	0.312
C2	0.000	1.153
N3	1.129	0.476
C4	0.765	-0.906
C5	-0.605	-1.004
H6	-0.162	2.222
H7	1.507	-1.694
H8	-1.318	-1.816

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3943	2.2473	2.2369	1.4094	2.1338	3.2983	2.1378
C2	1.3943		1.3166	2.1962	2.2397	1.0813	3.2212	3.2486
N3	2.2473	1.3166		1.4295	2.2799	2.1713	2.2032	3.3534
C4	2.2369	2.1962	1.4295		1.3732	3.2622	1.0825	2.2730
C5	1.4094	2.2397	2.2799	1.3732		3.2560	2.2214	1.0812
H6	2.1338	1.0813	2.1713	3.2622	3.2560		4.2569	4.2007
H7	3.2983	3.2212	2.2032	1.0825	2.2214	4.2569		2.8269
H8	2.1378	3.2486	3.3534	2.2730	1.0812	4.2007	2.8269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	111.959	O1	C2	H6	118.521
O1	C5	C4	106.998	O1	C5	H8	117.660
C2	O1	C5	106.038	C2	N3	C4	106.145
N3	C2	H6	129.520	N3	C4	C5	108.861
N3	C4	H7	121.979	C4	C5	H8	135.342
C5	C4	H7	129.161

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: CCD/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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All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)