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	hartrees
Energy at 0K	-245.411712
Energy at 298.15K
HF Energy	-244.602797
Nuclear repulsion energy	160.668554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3308	3186
2	A'	3284	3163
3	A'	3265	3145
4	A'	1601	1542
5	A'	1478	1424
6	A'	1397	1345
7	A'	1235	1190
8	A'	1153	1110
9	A'	1119	1078
10	A'	1035	997
11	A'	921	887
12	A'	904	871
13	A'	874	842
14	A"	883	851
15	A"	855	823
16	A"	772	744
17	A"	629	606
18	A"	595	573

Atom	x (Å)	y (Å)
C1	1.141	0.370
C2	0.620	-0.970
C3	0.000	1.132
N4	-0.703	-0.995
O5	-1.101	0.348
H6	2.179	0.701
H7	1.162	-1.919
H8	-0.184	2.207

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4372	1.3728	2.2948	2.2421	1.0891	2.2882	2.2659
C2	1.4372		2.1918	1.3242	2.1677	2.2849	1.0923	3.2774
C3	1.3728	2.1918		2.2408	1.3514	2.2211	3.2646	1.0905
N4	2.2948	1.3242	2.2408		1.4007	3.3444	2.0814	3.2442
O5	2.2421	2.1677	1.3514	1.4007		3.2984	3.2026	2.0727
H6	1.0891	2.2849	2.2211	3.3444	3.2984		2.8101	2.8021
H7	2.2882	1.0923	3.2646	2.0814	3.2026	2.8101		4.3398
H8	2.2659	3.2774	1.0905	3.2442	2.0727	2.8021	4.3398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.351	C1	C2	H7	129.031
C1	C3	O5	110.776	C1	C3	H8	133.473
C2	C1	C3	102.497	C2	C1	H6	128.979
C2	N4	O5	105.374	C3	C1	H6	128.525
C3	O5	N4	109.003	N4	C2	H7	118.619
O5	C3	H8	115.751

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)