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	hartrees
Energy at 0K	-245.665101
Energy at 298.15K
HF Energy	-244.675697
Nuclear repulsion energy	163.186852

Atom	x (Å)	y (Å)
C1	1.121	0.369
C2	0.611	-0.957
C3	0.000	1.116
N4	-0.688	-0.981
O5	-1.087	0.339
H6	2.138	0.696
H7	1.150	-1.882
H8	-0.177	2.172

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4200	1.3476	2.2571	2.2081	1.0679	2.2513	2.2215
C2	1.4200		2.1613	1.2993	2.1360	2.2493	1.0711	3.2260
C3	1.3476	2.1613		2.2075	1.3362	2.1789	3.2118	1.0699
N4	2.2571	1.2993	2.2075		1.3792	3.2855	2.0469	3.1939
O5	2.2081	2.1360	1.3362	1.3792		3.2442	3.1525	2.0460
H6	1.0679	2.2493	2.1789	3.2855	3.2442		2.7605	2.7454
H7	2.2513	1.0711	3.2118	2.0469	3.1525	2.7605		4.2656
H8	2.2215	3.2260	1.0699	3.1939	2.0460	2.7454	4.2656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.123	C1	C2	H7	128.759
C1	C3	O5	110.724	C1	C3	H8	133.220
C2	C1	C3	102.661	C2	C1	H6	128.848
C2	N4	O5	105.733	C3	C1	H6	128.491
C3	O5	N4	108.758	N4	C2	H7	119.117
O5	C3	H8	116.056

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)