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	hartrees
Energy at 0K	-245.482153
Energy at 298.15K
HF Energy	-244.611181
Nuclear repulsion energy	162.833419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3174	0.45
2	A'	3321	3146	0.34
3	A'	3307	3133	0.86
4	A'	1651	1564	7.57
5	A'	1512	1432	27.30
6	A'	1434	1358	10.61
7	A'	1284	1216	7.47
8	A'	1210	1146	17.27
9	A'	1149	1088	8.34
10	A'	1064	1008	2.54
11	A'	995	943	37.28
12	A'	942	892	5.23
13	A'	937	887	2.07
14	A"	931	882	5.12
15	A"	901	853	0.31
16	A"	810	767	47.08
17	A"	661	626	1.43
18	A"	618	585	12.91

Atom	x (Å)	y (Å)
C1	1.126	0.370
C2	0.614	-0.960
C3	0.000	1.119
N4	-0.693	-0.977
O5	-1.087	0.337
H6	2.149	0.699
H7	1.149	-1.896
H8	-0.190	2.179

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4253	1.3526	2.2638	2.2136	1.0749	2.2658	2.2373
C2	1.4253		2.1674	1.3067	2.1385	2.2612	1.0785	3.2401
C3	1.3526	2.1674		2.2077	1.3391	2.1899	3.2264	1.0770
N4	2.2638	1.3067	2.2077		1.3717	3.3002	2.0588	3.1960
O5	2.2136	2.1385	1.3391	1.3717		3.2566	3.1601	2.0490
H6	1.0749	2.2612	2.1899	3.3002	3.2566		2.7814	2.7679
H7	2.2658	1.0785	3.2264	2.0588	3.1601	2.7814		4.2893
H8	2.2373	3.2401	1.0770	3.1960	2.0490	2.7679	4.2893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.843	C1	C2	H7	129.119
C1	C3	O5	110.642	C1	C3	H8	133.782
C2	C1	C3	102.535	C2	C1	H6	128.951
C2	N4	O5	105.931	C3	C1	H6	128.514
C3	O5	N4	109.048	N4	C2	H7	119.038
O5	C3	H8	115.575

All results from a given calculation for C₃H₃NO (Isoxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)