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	hartrees
Energy at 0K	-285.305097
Energy at 298.15K	-285.311302
Nuclear repulsion energy	220.716606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3187	0.72
2	A	3152	3146	2.55
3	A	3058	3052	8.78
4	A	3018	3012	8.50
5	A	2964	2958	17.24
6	A	1569	1566	34.16
7	A	1443	1440	39.88
8	A	1424	1421	9.97
9	A	1411	1409	6.90
10	A	1355	1352	0.19
11	A	1308	1306	4.78
12	A	1195	1193	18.09
13	A	1160	1158	8.59
14	A	1018	1016	1.42
15	A	1016	1014	5.83
16	A	982	980	5.52
17	A	948	947	3.56
18	A	893	891	10.34
19	A	851	849	6.55
20	A	790	788	12.32
21	A	752	750	39.78
22	A	633	632	0.15
23	A	621	619	1.05
24	A	606	605	1.80
25	A	324	323	2.12
26	A	239	238	2.23
27	A	99	99	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.129	0.017	0.000
H2	2.492	-0.526	-0.893
H3	2.567	1.030	-0.000
H4	2.492	-0.525	0.893
C5	0.634	0.110	-0.000
O6	-0.058	-1.071	-0.000
N7	-1.469	-0.794	-0.000
C8	-1.545	0.531	0.000
H9	-2.536	0.996	0.000
C10	-0.258	1.162	-0.000
H11	-0.031	2.228	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1062	1.1027	1.1062	1.4987	2.4434	3.6884	3.7099	4.7668	2.6480	3.0909
H2	1.1062		1.7947	1.7862	2.1576	2.7565	4.0691	4.2674	5.3286	3.3482	3.8399
H3	1.1027	1.7947		1.7946	2.1408	3.3620	4.4281	4.1414	5.1027	2.8282	2.8605
H4	1.1062	1.7862	1.7946		2.1576	2.7569	4.0693	4.2674	5.3284	3.3479	3.8395
C5	1.4987	2.1576	2.1408	2.1576		1.3687	2.2881	2.2187	3.2910	1.3792	2.2201
O6	2.4434	2.7565	3.3620	2.7569	1.3687		1.4377	2.1861	3.2269	2.2420	3.2996
N7	3.6884	4.0691	4.4281	4.0693	2.2881	1.4377		1.3273	2.0836	2.2995	3.3465
C8	3.7099	4.2674	4.1414	4.2674	2.2187	2.1861	1.3273		1.0946	1.4323	2.2740
H9	4.7668	5.3286	5.1027	5.3284	3.2910	3.2269	2.0836	1.0946		2.2834	2.7919
C10	2.6480	3.3482	2.8282	3.3479	1.3792	2.2420	2.2995	1.4323	2.2834		1.0906
H11	3.0909	3.8399	2.8605	3.8395	2.2201	3.2996	3.3465	2.2740	2.7919	1.0906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.814	C1	C5	C10	133.836
H2	C1	H3	108.680	H2	C1	H4	107.681
H2	C1	C5	110.951	H3	C1	H4	108.679
H3	C1	C5	109.824	H4	C1	C5	110.951
C5	O6	N7	109.215	C5	C10	C8	104.197
C5	C10	H11	127.641	O6	C5	C10	109.350
O6	N7	C8	104.418	N7	C8	H9	118.386
N7	C8	C10	112.819	C8	C10	H11	128.161
H9	C8	C10	128.795

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

using model chemistry: BLYP/aug-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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Number	Element	Mulliken
1	C	0.952
2	H	-0.229
3	H	-0.302
4	H	-0.228
5	C	-0.018
6	O	-0.516
7	N	-0.292
8	C	0.486
9	H	-0.557
10	C	1.450
11	H	-0.745

	x	y	z	Total
	1.991	2.671	0.000	3.332
CHELPG
AIM
ESP

	x	y	z
x	11.732	-0.247	0.000
y	-0.247	9.090	0.000
z	0.000	0.000	6.239

<r²>	139.553
(<r²>)^1/2	11.813

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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