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	hartrees
Energy at 0K	-245.451364
Energy at 298.15K	-245.455961
HF Energy	-244.662479
Nuclear repulsion energy	161.830986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3223	0.59
2	A'	3304	3201	0.28
3	A'	3291	3188	2.46
4	A'	1597	1547	8.55
5	A'	1558	1509	36.24
6	A'	1361	1319	4.53
7	A'	1271	1231	0.12
8	A'	1170	1133	31.54
9	A'	1110	1075	14.29
10	A'	1101	1067	7.31
11	A'	1061	1027	36.54
12	A'	915	887	21.13
13	A'	906	878	11.93
14	A"	869	842	1.62
15	A"	850	823	22.57
16	A"	755	731	35.32
17	A"	650	629	26.10
18	A"	606	587	4.79

Atom	x (Å)	y (Å)
O1	-1.111	0.314
C2	0.000	1.107
N3	1.135	0.468
C4	0.761	-0.886
C5	-0.604	-0.971
H6	-0.167	2.181
H7	1.496	-1.688
H8	-1.325	-1.783

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3649	2.2510	2.2226	1.3806	2.0928	3.2865	2.1079
C2	1.3649		1.3020	2.1325	2.1633	1.0878	3.1695	3.1794
N3	2.2510	1.3020		1.4048	2.2569	2.1517	2.1860	3.3349
C4	2.2226	2.1325	1.4048		1.3671	3.2043	1.0882	2.2707
C5	1.3806	2.1633	2.2569	1.3671		3.1822	2.2191	1.0866
H6	2.0928	1.0878	2.1517	3.2043	3.1822		4.2114	4.1305
H7	3.2865	3.1695	2.1860	1.0882	2.2191	4.2114		2.8230
H8	2.1079	3.1794	3.3349	2.2707	1.0866	4.1305	2.8230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.119	O1	C2	H6	116.685
O1	C5	C4	107.977	O1	C5	H8	116.871
C2	O1	C5	103.983	C2	N3	C4	103.904
N3	C2	H6	128.196	N3	C4	C5	109.017
N3	C4	H7	122.015	C4	C5	H8	135.152
C5	C4	H7	128.968

All results from a given calculation for C₃H₃NO (Oxazole)

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

using model chemistry: QCISD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)