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	hartrees
Energy at 0K	-285.379498
Energy at 298.15K	-285.385901
Nuclear repulsion energy	224.008156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3166	0.29
2	A	3243	3130	3.52
3	A	3139	3029	7.78
4	A	3101	2992	7.67
5	A	3044	2937	13.87
6	A	1641	1583	33.82
7	A	1517	1464	41.75
8	A	1488	1435	8.55
9	A	1474	1423	6.12
10	A	1413	1364	1.03
11	A	1374	1325	6.88
12	A	1261	1216	21.80
13	A	1216	1173	7.82
14	A	1066	1029	3.12
15	A	1057	1020	3.81
16	A	1027	991	9.28
17	A	1004	969	0.93
18	A	945	912	9.62
19	A	917	885	3.50
20	A	909	877	15.25
21	A	807	778	28.24
22	A	662	639	0.39
23	A	656	633	2.46
24	A	645	623	1.62
25	A	333	321	1.75
26	A	253	244	1.59
27	A	95	92	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	2.103	0.016	0.000
H2	2.462	-0.524	-0.882
H3	2.544	1.014	-0.000
H4	2.462	-0.523	0.883
C5	0.619	0.110	-0.000
O6	-0.064	-1.051	0.000
N7	-1.433	-0.788	-0.000
C8	-1.529	0.518	0.000
H9	-2.510	0.971	0.000
C10	-0.258	1.152	-0.000
H11	-0.033	2.205	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0949	1.0915	1.0949	1.4874	2.4154	3.6261	3.6666	4.7116	2.6203	3.0588
H2	1.0949		1.7752	1.7656	2.1394	2.7267	4.0018	4.2177	5.2666	3.3142	3.8013
H3	1.0915	1.7752		1.7752	2.1271	3.3266	4.3661	4.1030	5.0549	2.8056	2.8390
H4	1.0949	1.7656	1.7752		2.1394	2.7271	4.0021	4.2176	5.2664	3.3139	3.8008
C5	1.4874	2.1394	2.1271	2.1394		1.3466	2.2394	2.1861	3.2456	1.3616	2.1940
O6	2.4154	2.7267	3.3266	2.7271	1.3466		1.3938	2.1464	3.1736	2.2108	3.2557
N7	3.6261	4.0018	4.3661	4.0021	2.2394	1.3938		1.3096	2.0625	2.2674	3.3038
C8	3.6666	4.2177	4.1030	4.2176	2.1861	2.1464	1.3096		1.0811	1.4197	2.2542
H9	4.7116	5.2666	5.0549	5.2664	3.2456	3.1736	2.0625	1.0811		2.2597	2.7679
C10	2.6203	3.3142	2.8056	3.3139	1.3616	2.2108	2.2674	1.4197	2.2597		1.0771
H11	3.0588	3.8013	2.8390	3.8008	2.1940	3.2557	3.3038	2.2542	2.7679	1.0771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.838	C1	C5	C10	133.726
H2	C1	H3	108.569	H2	C1	H4	107.472
H2	C1	C5	110.972	H3	C1	H4	108.568
H3	C1	C5	110.192	H4	C1	C5	110.973
C5	O6	N7	109.598	C5	C10	C8	103.603
C5	C10	H11	127.847	O6	C5	C10	109.437
O6	N7	C8	105.076	N7	C8	H9	118.943
N7	C8	C10	112.286	C8	C10	H11	128.550
H9	C8	C10	128.771

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.489
2	H	0.152
3	H	0.142
4	H	0.152
5	C	0.428
6	O	-0.203
7	N	-0.141
8	C	0.038
9	H	0.131
10	C	-0.327
11	H	0.117

	x	y	z	Total
	1.892	2.480	0.000	3.120
CHELPG
AIM
ESP

	x	y	z
x	9.660	-0.377	0.001
y	-0.377	7.367	0.003
z	0.001	0.003	4.330

<r²>	135.466
(<r²>)^1/2	11.639

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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