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	hartrees
Energy at 0K	-283.890747
Energy at 298.15K	-283.897044
Nuclear repulsion energy	225.272538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3148	0.42
2	A	3164	3112	0.98
3	A	3084	3033	3.18
4	A	3041	2992	2.98
5	A	2979	2930	7.83
6	A	1632	1605	43.65
7	A	1509	1485	37.96
8	A	1437	1413	10.25
9	A	1417	1394	14.16
10	A	1362	1340	4.75
11	A	1356	1334	8.68
12	A	1264	1243	20.00
13	A	1179	1160	15.11
14	A	1033	1016	2.96
15	A	1023	1006	6.41
16	A	1013	996	9.18
17	A	986	970	9.40
18	A	937	922	2.96
19	A	907	892	14.17
20	A	854	840	5.47
21	A	773	761	42.69
22	A	668	657	0.17
23	A	648	637	2.65
24	A	643	632	0.01
25	A	327	322	2.50
26	A	246	242	3.02
27	A	81	80	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.082	0.017	0.000
H2	2.446	-0.527	-0.886
H3	2.534	1.018	-0.000
H4	2.446	-0.526	0.887
C5	0.619	0.111	-0.000
O6	-0.062	-1.043	0.000
N7	-1.414	-0.789	-0.000
C8	-1.518	0.513	0.000
H9	-2.515	0.957	-0.000
C10	-0.261	1.148	-0.000
H11	-0.037	2.212	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1021	1.0983	1.1021	1.4659	2.3920	3.5881	3.6342	4.6921	2.6017	3.0508
H2	1.1021		1.7832	1.7734	2.1289	2.7102	3.9698	4.1935	5.2539	3.3048	3.8020
H3	1.0983	1.7832		1.7832	2.1188	3.3150	4.3423	4.0834	5.0494	2.7982	2.8346
H4	1.1021	1.7734	1.7832		2.1289	2.7106	3.9701	4.1935	5.2538	3.3046	3.8015
C5	1.4659	2.1289	2.1188	2.1289		1.3405	2.2238	2.1747	3.2462	1.3599	2.2007
O6	2.3920	2.7102	3.3150	2.7106	1.3405		1.3758	2.1315	3.1650	2.2001	3.2553
N7	3.5881	3.9698	4.3423	3.9701	2.2238	1.3758		1.3068	2.0639	2.2542	3.3021
C8	3.6342	4.1935	4.0834	4.1935	2.1747	2.1315	1.3068		1.0911	1.4079	2.2535
H9	4.6921	5.2539	5.0494	5.2538	3.2462	3.1650	2.0639	1.0911		2.2620	2.7778
C10	2.6017	3.3048	2.7982	3.3046	1.3599	2.2001	2.2542	1.4079	2.2620		1.0875
H11	3.0508	3.8020	2.8346	3.8015	2.2007	3.2553	3.3021	2.2535	2.7778	1.0875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.861	C1	C5	C10	134.020
H2	C1	H3	108.272	H2	C1	H4	107.133
H2	C1	C5	111.202	H3	C1	H4	108.271
H3	C1	C5	110.619	H4	C1	C5	111.203
C5	O6	N7	109.899	C5	C10	C8	103.560
C5	C10	H11	127.763	O6	C5	C10	109.119
O6	N7	C8	105.198	N7	C8	H9	118.523
N7	C8	C10	112.224	C8	C10	H11	128.677
H9	C8	C10	129.253

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)

using model chemistry: LSDA/6-311G*

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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Number	Element	Mulliken
1	C	-0.773
2	H	0.277
3	H	0.267
4	H	0.277
5	C	0.283
6	O	-0.183
7	N	-0.131
8	C	-0.063
9	H	0.241
10	C	-0.427
11	H	0.232

	x	y	z	Total
	2.004	2.543	0.000	3.238
CHELPG
AIM
ESP

	x	y	z
x	9.986	-0.408	0.000
y	-0.408	7.582	0.000
z	0.000	0.000	4.483

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5NO (Isoxazole, 5-methyl-)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)