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	hartrees
Energy at 0K	-245.670597
Energy at 298.15K
HF Energy	-244.690724
Nuclear repulsion energy	162.468417

Atom	x (Å)	y (Å)
C1	1.125	0.360
C2	0.623	-0.957
C3	0.000	1.125
N4	-0.698	-0.981
O5	-1.090	0.340
H6	2.146	0.693
H7	1.154	-1.893
H8	-0.187	2.183

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4093	1.3599	2.2628	2.2146	1.0735	2.2536	2.2457
C2	1.4093		2.1726	1.3211	2.1483	2.2445	1.0762	3.2427
C3	1.3599	2.1726		2.2181	1.3430	2.1886	3.2308	1.0749
N4	2.2628	1.3211	2.2181		1.3776	3.2992	2.0639	3.2050
O5	2.2146	2.1483	1.3430	1.3776		3.2545	3.1652	2.0527
H6	1.0735	2.2445	2.1886	3.2992	3.2545		2.7694	2.7680
H7	2.2536	1.0762	3.2308	2.0639	3.1652	2.7694		4.2910
H8	2.2457	3.2427	1.0749	3.2050	2.0527	2.7680	4.2910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.898	C1	C2	H7	129.620
C1	C3	O5	110.038	C1	C3	H8	134.209
C2	C1	C3	103.350	C2	C1	H6	128.882
C2	N4	O5	105.485	C3	C1	H6	127.768
C3	O5	N4	109.229	N4	C2	H7	118.482
O5	C3	H8	115.753

All results from a given calculation for C₃H₃NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)