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	hartrees
Energy at 0K	-245.489739
Energy at 298.15K
HF Energy	-244.610721
Nuclear repulsion energy	162.505433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3161	0.36
2	A'	3314	3133	0.21
3	A'	3299	3120	0.88
4	A'	1643	1553	8.59
5	A'	1505	1423	30.30
6	A'	1426	1348	11.81
7	A'	1276	1207	6.98
8	A'	1194	1129	19.27
9	A'	1141	1079	8.31
10	A'	1060	1003	3.39
11	A'	959	907	31.53
12	A'	935	884	5.00
13	A'	930	879	3.49
14	A"	932	881	4.80
15	A"	900	851	0.86
16	A"	804	760	45.42
17	A"	654	618	2.26
18	A"	612	578	13.53

Atom	x (Å)	y (Å)
C1	1.128	0.371
C2	0.614	-0.960
C3	0.000	1.120
N4	-0.693	-0.984
O5	-1.090	0.340
H6	2.151	0.700
H7	1.153	-1.895
H8	-0.188	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4267	1.3538	2.2690	2.2179	1.0752	2.2659	2.2374
C2	1.4267		2.1687	1.3072	2.1437	2.2626	1.0789	3.2416
C3	1.3538	2.1687		2.2142	1.3399	2.1919	3.2276	1.0774
N4	2.2690	1.3072	2.2142		1.3819	3.3050	2.0586	3.2041
O5	2.2179	2.1437	1.3399	1.3819		3.2612	3.1665	2.0496
H6	1.0752	2.2626	2.1919	3.3050	3.2612		2.7805	2.7682
H7	2.2659	1.0789	3.2276	2.0586	3.1665	2.7805		4.2904
H8	2.2374	3.2416	1.0774	3.2041	2.0496	2.7682	4.2904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.116	C1	C2	H7	128.942
C1	C3	O5	110.846	C1	C3	H8	133.613
C2	C1	C3	102.483	C2	C1	H6	128.933
C2	N4	O5	105.684	C3	C1	H6	128.584
C3	O5	N4	108.871	N4	C2	H7	118.942
O5	C3	H8	115.540

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)