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	hartrees
Energy at 0K	-245.611985
Energy at 298.15K
HF Energy	-244.677719
Nuclear repulsion energy	162.313993

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	-1.894
H8	-0.182	2.183

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4266	1.3528	2.2679	2.2174	1.0741	2.2653	2.2344
C2	1.4266		2.1727	1.3048	2.1478	2.2605	1.0778	3.2440
C3	1.3528	2.1727		2.2218	1.3426	2.1882	3.2301	1.0762
N4	2.2679	1.3048	2.2218		1.3911	3.3021	2.0542	3.2132
O5	2.2174	2.1478	1.3426	1.3911		3.2593	3.1701	2.0541
H6	1.0741	2.2605	2.1882	3.3021	3.2593		2.7780	2.7611
H7	2.2653	1.0778	3.2301	2.0542	3.1701	2.7780		4.2909
H8	2.2344	3.2440	1.0762	3.2132	2.0541	2.7611	4.2909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.186	C1	C2	H7	128.993
C1	C3	O5	110.701	C1	C3	H8	133.488
C2	C1	C3	102.803	C2	C1	H6	128.818
C2	N4	O5	105.592	C3	C1	H6	128.379
C3	O5	N4	108.718	N4	C2	H7	118.821
O5	C3	H8	115.811

All results from a given calculation for C₃H₃NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)