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	hartrees
Energy at 0K	-245.597579
Energy at 298.15K
HF Energy	-244.683992
Nuclear repulsion energy	162.612757

Atom	x (Å)	y (Å)
C1	1.125	0.370
C2	0.613	-0.961
C3	0.000	1.120
N4	-0.690	-0.985
O5	-1.090	0.341
H6	2.146	0.699
H7	1.151	-1.893
H8	-0.181	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4258	1.3521	2.2646	2.2148	1.0731	2.2637	2.2318
C2	1.4258		2.1695	1.3032	2.1433	2.2594	1.0766	3.2396
C3	1.3521	2.1695		2.2152	1.3400	2.1874	3.2260	1.0750
N4	2.2646	1.3032	2.2152		1.3844	3.2982	2.0527	3.2054
O5	2.2148	2.1433	1.3400	1.3844		3.2559	3.1641	2.0516
H6	1.0731	2.2594	2.1874	3.2982	3.2559		2.7769	2.7588
H7	2.2637	1.0766	3.2260	2.0527	3.1641	2.7769		4.2857
H8	2.2318	3.2396	1.0750	3.2054	2.0516	2.7588	4.2857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.084	C1	C2	H7	129.010
C1	C3	O5	110.717	C1	C3	H8	133.396
C2	C1	C3	102.672	C2	C1	H6	128.865
C2	N4	O5	105.738	C3	C1	H6	128.463
C3	O5	N4	108.789	N4	C2	H7	118.906
O5	C3	H8	115.887

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD/Def2TZVPP

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: CCSD/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)