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	hartrees
Energy at 0K	-245.609806
Energy at 298.15K
HF Energy	-244.677296
Nuclear repulsion energy	162.324500

Atom	x (Å)	y (Å)
C1	1.125	0.371
C2	0.615	-0.961
C3	0.000	1.123
N4	-0.689	-0.989
O5	-1.092	0.342
H6	2.147	0.701
H7	1.155	-1.893
H8	-0.182	2.183

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4266	1.3528	2.2679	2.2173	1.0739	2.2647	2.2341
C2	1.4266		2.1725	1.3046	2.1476	2.2603	1.0775	3.2436
C3	1.3528	2.1725		2.2218	1.3424	2.1882	3.2296	1.0761
N4	2.2679	1.3046	2.2218		1.3912	3.3019	2.0540	3.2130
O5	2.2173	2.1476	1.3424	1.3912		3.2591	3.1697	2.0539
H6	1.0739	2.2603	2.1882	3.3019	3.2591		2.7771	2.7609
H7	2.2647	1.0775	3.2296	2.0540	3.1697	2.7771		4.2902
H8	2.2341	3.2436	1.0761	3.2130	2.0539	2.7609	4.2902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.200	C1	C2	H7	128.959
C1	C3	O5	110.708	C1	C3	H8	133.470
C2	C1	C3	102.790	C2	C1	H6	128.810
C2	N4	O5	105.579	C3	C1	H6	128.401
C3	O5	N4	108.724	N4	C2	H7	118.841
O5	C3	H8	115.822

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: QCISD/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: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)