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	hartrees
Energy at 0K	-245.606276
Energy at 298.15K
HF Energy	-244.678658
Nuclear repulsion energy	162.856103

Atom	x (Å)	y (Å)
C1	1.124	0.369
C2	0.612	-0.962
C3	0.000	1.121
N4	-0.691	-0.979
O5	-1.086	0.338
H6	2.144	0.699
H7	1.146	-1.896
H8	-0.182	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4256	1.3523	2.2613	2.2105	1.0724	2.2646	2.2326
C2	1.4256		2.1705	1.3035	2.1388	2.2594	1.0756	3.2399
C3	1.3523	2.1705		2.2109	1.3385	2.1856	3.2265	1.0742
N4	2.2613	1.3035	2.2109		1.3757	3.2951	2.0527	3.1994
O5	2.2105	2.1388	1.3385	1.3757		3.2507	3.1578	2.0508
H6	1.0724	2.2594	2.1856	3.2951	3.2507		2.7801	2.7579
H7	2.2646	1.0756	3.2265	2.0527	3.1578	2.7801		4.2859
H8	2.2326	3.2399	1.0742	3.1994	2.0508	2.7579	4.2859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.825	C1	C2	H7	129.222
C1	C3	O5	110.464	C1	C3	H8	133.551
C2	C1	C3	102.729	C2	C1	H6	128.963
C2	N4	O5	105.903	C3	C1	H6	128.308
C3	O5	N4	109.079	N4	C2	H7	118.953
O5	C3	H8	115.985

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: MP3/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: MP3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)