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	hartrees
Energy at 0K	-245.346670
Energy at 298.15K
HF Energy	-244.591390
Nuclear repulsion energy	162.116796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3167	0.06
2	A'	3353	3144	0.09
3	A'	3334	3126	2.52
4	A'	1673	1569	7.24
5	A'	1537	1441	28.72
6	A'	1453	1362	7.80
7	A'	1295	1214	6.25
8	A'	1210	1134	17.13
9	A'	1155	1083	7.56
10	A'	1077	1010	3.00
11	A'	984	923	37.51
12	A'	939	880	5.60
13	A'	934	876	2.35
14	A"	898	842	7.38
15	A"	869	815	1.71
16	A"	792	743	46.59
17	A"	646	605	0.66
18	A"	603	566	15.03

Atom	x (Å)	y (Å)
C1	1.126	0.374
C2	0.619	-0.960
C3	0.000	1.127
N4	-0.691	-0.989
O5	-1.094	0.336
H6	2.149	0.702
H7	1.163	-1.890
H8	-0.188	2.186

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4269	1.3545	2.2718	2.2204	1.0742	2.2644	2.2383
C2	1.4269		2.1767	1.3109	2.1481	2.2590	1.0773	3.2477
C3	1.3545	2.1767		2.2262	1.3501	2.1901	3.2333	1.0756
N4	2.2718	1.3109	2.2262		1.3849	3.3058	2.0613	3.2148
O5	2.2204	2.1481	1.3501	1.3849		3.2634	3.1698	2.0600
H6	1.0742	2.2590	2.1901	3.3058	3.2634		2.7739	2.7678
H7	2.2644	1.0773	3.2333	2.0613	3.1698	2.7739		4.2940
H8	2.2383	3.2477	1.0756	3.2148	2.0600	2.7678	4.2940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.084	C1	C2	H7	128.904
C1	C3	O5	110.364	C1	C3	H8	133.841
C2	C1	C3	102.966	C2	C1	H6	128.618
C2	N4	O5	105.624	C3	C1	H6	128.417
C3	O5	N4	108.962	N4	C2	H7	119.012
O5	C3	H8	115.795

All results from a given calculation for C₃H₃NO (Isoxazole)

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 (Isoxazole)

using model chemistry: CCD/6-31G**

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)