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	hartrees
Energy at 0K	-285.424895
Energy at 298.15K	-285.431287
Nuclear repulsion energy	223.833294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3156	1.11
2	A	3232	3123	5.37
3	A	3131	3025	12.63
4	A	3094	2990	12.35
5	A	3043	2941	16.72
6	A	1642	1587	34.87
7	A	1520	1469	44.12
8	A	1505	1454	13.31
9	A	1493	1443	9.45
10	A	1430	1382	0.79
11	A	1376	1330	6.90
12	A	1258	1216	26.64
13	A	1216	1175	9.41
14	A	1075	1039	3.32
15	A	1056	1020	4.59
16	A	1030	995	7.25
17	A	1003	969	2.44
18	A	943	911	9.67
19	A	898	868	5.01
20	A	892	862	16.72
21	A	804	776	39.25
22	A	661	638	0.31
23	A	653	631	1.97
24	A	640	619	1.26
25	A	335	323	2.25
26	A	250	241	2.48
27	A	100	96	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	2.105	0.015	0.000
H2	2.462	-0.525	-0.881
H3	2.551	1.010	-0.001
H4	2.462	-0.524	0.882
C5	0.621	0.110	-0.000
O6	-0.064	-1.052	-0.000
N7	-1.438	-0.785	0.000
C8	-1.529	0.519	0.000
H9	-2.512	0.970	0.000
C10	-0.256	1.151	-0.000
H11	-0.032	2.206	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0934	1.0903	1.0934	1.4874	2.4173	3.6329	3.6691	4.7153	2.6204	3.0608
H2	1.0934		1.7718	1.7632	2.1377	2.7267	4.0074	4.2186	5.2685	3.3128	3.8021
H3	1.0903	1.7718		1.7718	2.1299	3.3300	4.3749	4.1098	5.0637	2.8109	2.8469
H4	1.0934	1.7632	1.7718		2.1376	2.7273	4.0075	4.2183	5.2681	3.3123	3.8013
C5	1.4874	2.1377	2.1299	2.1376		1.3482	2.2453	2.1886	3.2491	1.3614	2.1954
O6	2.4173	2.7267	3.3300	2.7273	1.3482		1.4001	2.1477	3.1751	2.2109	3.2574
N7	3.6329	4.0074	4.3749	4.0075	2.2453	1.4001		1.3069	2.0574	2.2685	3.3047
C8	3.6691	4.2186	4.1098	4.2183	2.1886	2.1477	1.3069		1.0817	1.4213	2.2552
H9	4.7153	5.2685	5.0637	5.2681	3.2491	3.1751	2.0574	1.0817		2.2634	2.7707
C10	2.6204	3.3128	2.8109	3.3123	1.3614	2.2109	2.2685	1.4213	2.2634		1.0782
H11	3.0608	3.8021	2.8469	3.8013	2.1954	3.2574	3.3047	2.2552	2.7707	1.0782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.878	C1	C5	C10	133.758
H2	C1	H3	108.461	H2	C1	H4	107.470
H2	C1	C5	110.926	H3	C1	H4	108.463
H3	C1	C5	110.495	H4	C1	C5	110.921
C5	O6	N7	109.552	C5	C10	C8	103.697
C5	C10	H11	127.915	O6	C5	C10	109.364
O6	N7	C8	104.955	N7	C8	H9	118.627
N7	C8	C10	112.432	C8	C10	H11	128.388
H9	C8	C10	128.941

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

using model chemistry: B3LYP/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	ESP
1	C	-0.669	-0.711
2	H	0.241	0.195
3	H	0.231	0.207
4	H	0.241	0.195
5	C	0.330	0.596
6	O	-0.229	-0.109
7	N	-0.128	-0.397
8	C	-0.023	0.298
9	H	0.219	0.096
10	C	-0.417	-0.598
11	H	0.206	0.227

	x	y	z	Total
	1.890	2.643	0.000	3.249
CHELPG
AIM
ESP	1.875	2.624	0.000	3.225

	x	y	z
x	9.694	-0.436	0.000
y	-0.436	7.495	-0.001
z	0.000	-0.001	4.390

<r²>	136.084
(<r²>)^1/2	11.665

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

using model chemistry: B3LYP/6-311G*

States and conformations

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