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	hartrees
Energy at 0K	-245.598859
Energy at 298.15K
HF Energy	-244.678171
Nuclear repulsion energy	162.847404

Atom	x (Å)	y (Å)
C1	1.123	0.370
C2	0.613	-0.961
C3	0.000	1.121
N4	-0.690	-0.980
O5	-1.087	0.337
H6	2.145	0.700
H7	1.148	-1.895
H8	-0.184	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4250	1.3512	2.2609	2.2104	1.0735	2.2649	2.2332
C2	1.4250		2.1697	1.3033	2.1387	2.2595	1.0767	3.2405
C3	1.3512	2.1697		2.2114	1.3396	2.1856	3.2268	1.0755
N4	2.2609	1.3033	2.2114		1.3760	3.2956	2.0534	3.2008
O5	2.2104	2.1387	1.3396	1.3760		3.2518	3.1589	2.0522
H6	1.0735	2.2595	2.1856	3.2956	3.2518		2.7800	2.7593
H7	2.2649	1.0767	3.2268	2.0534	3.1589	2.7800		4.2875
H8	2.2332	3.2405	1.0755	3.2008	2.0522	2.7593	4.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.848	C1	C2	H7	129.201
C1	C3	O5	110.460	C1	C3	H8	133.606
C2	C1	C3	102.769	C2	C1	H6	128.918
C2	N4	O5	105.891	C3	C1	H6	128.313
C3	O5	N4	109.032	N4	C2	H7	118.951
O5	C3	H8	115.935

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)