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	hartrees
Energy at 0K	-245.662143
Energy at 298.15K
HF Energy	-244.689937
Nuclear repulsion energy	162.543462

Atom	x (Å)	y (Å)
C1	1.125	0.360
C2	0.623	-0.956
C3	0.000	1.124
N4	-0.698	-0.980
O5	-1.089	0.339
H6	2.145	0.692
H7	1.153	-1.892
H8	-0.187	2.182

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4090	1.3594	2.2624	2.2143	1.0731	2.2525	2.2444
C2	1.4090		2.1711	1.3205	2.1470	2.2441	1.0758	3.2406
C3	1.3594	2.1711		2.2167	1.3423	2.1882	3.2287	1.0744
N4	2.2624	1.3205	2.2167		1.3767	3.2984	2.0631	3.2032
O5	2.2143	2.1470	1.3423	1.3767		3.2538	3.1636	2.0517
H6	1.0731	2.2441	2.1882	3.2984	3.2538		2.7682	2.7669
H7	2.2525	1.0758	3.2287	2.0631	3.1636	2.7682		4.2885
H8	2.2444	3.2406	1.0744	3.2032	2.0517	2.7669	4.2885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.930	C1	C2	H7	129.573
C1	C3	O5	110.083	C1	C3	H8	134.160
C2	C1	C3	103.285	C2	C1	H6	128.904
C2	N4	O5	105.483	C3	C1	H6	127.811
C3	O5	N4	109.220	N4	C2	H7	118.497
O5	C3	H8	115.758

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP2/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/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)