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	hartrees
Energy at 0K	-282.258229
Energy at 298.15K	-282.264467
Nuclear repulsion energy	221.166683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3192	2.20
2	A	3198	3146	0.83
3	A	3102	3051	0.96
4	A	3058	3007	1.35
5	A	2996	2947	2.62
6	A	1607	1581	38.91
7	A	1482	1458	21.70
8	A	1472	1447	14.51
9	A	1431	1408	19.23
10	A	1406	1383	13.59
11	A	1324	1302	8.30
12	A	1240	1220	11.33
13	A	1185	1166	18.44
14	A	1068	1051	14.92
15	A	1046	1028	7.00
16	A	1008	991	6.39
17	A	957	942	1.86
18	A	924	909	5.48
19	A	893	878	2.59
20	A	829	815	6.08
21	A	811	798	51.69
22	A	659	648	0.32
23	A	651	641	0.42
24	A	614	604	2.31
25	A	316	311	2.47
26	A	243	239	4.15
27	A	64	63	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	2.107	0.018	0.000
H2	2.471	-0.525	-0.890
H3	2.541	1.030	-0.000
H4	2.471	-0.524	0.891
C5	0.637	0.097	-0.000
O6	-0.061	-1.089	0.000
N7	-1.494	-0.774	-0.000
C8	-1.520	0.553	0.000
H9	-2.486	1.054	-0.000
C10	-0.234	1.148	-0.000
H11	0.011	2.204	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1049	1.1009	1.1049	1.4713	2.4342	3.6871	3.6657	4.7081	2.5990	3.0281
H2	1.1049		1.7931	1.7816	2.1310	2.7426	4.0715	4.2287	5.2781	3.3027	3.7805
H3	1.1009	1.7931		1.7931	2.1197	3.3557	4.4200	4.0883	5.0267	2.7773	2.7889
H4	1.1049	1.7816	1.7931		2.1310	2.7430	4.0718	4.2286	5.2780	3.3025	3.7800
C5	1.4713	2.1310	2.1197	2.1310		1.3766	2.3029	2.2051	3.2670	1.3653	2.1984
O6	2.4342	2.7426	3.3557	2.7430	1.3766		1.4675	2.1971	3.2368	2.2438	3.2942
N7	3.6871	4.0715	4.4200	4.0718	2.3029	1.4675		1.3280	2.0803	2.2982	3.3371
C8	3.6657	4.2287	4.0883	4.2286	2.2051	2.1971	1.3280		1.0884	1.4163	2.2511
H9	4.7081	5.2781	5.0267	5.2780	3.2670	3.2368	2.0803	1.0884		2.2538	2.7489
C10	2.5990	3.3027	2.7773	3.3025	1.3653	2.2438	2.2982	1.4163	2.2538		1.0844
H11	3.0281	3.7805	2.7889	3.7800	2.1984	3.2942	3.3371	2.2511	2.7489	1.0844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.427	C1	C5	C10	132.735
H2	C1	H3	108.755	H2	C1	H4	107.451
H2	C1	C5	110.820	H3	C1	H4	108.755
H3	C1	C5	110.158	H4	C1	C5	110.821
C5	O6	N7	108.088	C5	C10	C8	104.869
C5	C10	H11	127.264	O6	C5	C10	109.838
O6	N7	C8	103.502	N7	C8	H9	118.506
N7	C8	C10	113.703	C8	C10	H11	127.867
H9	C8	C10	127.791

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

using model chemistry: LSDA/3-21G

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	-0.707
2	H	0.262
3	H	0.244
4	H	0.262
5	C	0.326
6	O	-0.329
7	N	-0.211
8	C	0.003
9	H	0.252
10	C	-0.314
11	H	0.212

	x	y	z	Total
	2.048	2.675	0.000	3.369
CHELPG
AIM
ESP

	x	y	z
x	9.181	-0.436	0.000
y	-0.436	6.762	-0.000
z	0.000	-0.000	3.234

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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