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	hartrees
Energy at 0K	-245.816564
Energy at 298.15K
HF Energy	-244.691543
Nuclear repulsion energy	162.897901

Atom	x (Å)	y (Å)
C1	1.121	0.359
C2	0.622	-0.954
C3	0.000	1.122
N4	-0.695	-0.978
O5	-1.087	0.339
H6	2.140	0.691
H7	1.152	-1.888
H8	-0.185	2.178

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4051	1.3560	2.2558	2.2085	1.0713	2.2475	2.2397
C2	1.4051		2.1670	1.3174	2.1431	2.2385	1.0741	3.2347
C3	1.3560	2.1670		2.2121	1.3396	2.1829	3.2228	1.0727
N4	2.2558	1.3174	2.2121		1.3743	3.2901	2.0594	3.1975
O5	2.2085	2.1431	1.3396	1.3743		3.2462	3.1583	2.0485
H6	1.0713	2.2385	2.1829	3.2901	3.2462		2.7616	2.7603
H7	2.2475	1.0741	3.2228	2.0594	3.1583	2.7616		4.2807
H8	2.2397	3.2347	1.0727	3.1975	2.0485	2.7603	4.2807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.871	C1	C2	H7	129.588
C1	C3	O5	110.028	C1	C3	H8	134.161
C2	C1	C3	103.397	C2	C1	H6	128.856
C2	N4	O5	105.514	C3	C1	H6	127.748
C3	O5	N4	109.190	N4	C2	H7	118.541
O5	C3	H8	115.810

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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: MP2=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)