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	hartrees
Energy at 0K	-285.464060
Energy at 298.15K	-285.470498
Nuclear repulsion energy	224.209165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3159	0.35
2	A	3228	3121	3.16
3	A	3127	3023	8.19
4	A	3088	2985	7.48
5	A	3039	2937	12.98
6	A	1637	1582	37.02
7	A	1516	1465	46.67
8	A	1490	1440	11.12
9	A	1477	1428	7.43
10	A	1419	1371	0.45
11	A	1372	1326	6.94
12	A	1257	1215	24.59
13	A	1214	1174	8.07
14	A	1070	1034	2.81
15	A	1053	1018	4.72
16	A	1026	992	7.75
17	A	1000	967	2.09
18	A	941	909	10.82
19	A	917	886	4.14
20	A	887	857	15.56
21	A	806	780	38.20
22	A	661	639	0.25
23	A	656	634	1.26
24	A	644	623	2.16
25	A	337	326	2.12
26	A	252	244	2.15
27	A	106	102	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.102	0.016	-0.000
H2	2.457	-0.523	-0.880
H3	2.541	1.011	-0.001
H4	2.457	-0.521	0.881
C5	0.620	0.108	-0.000
O6	-0.063	-1.051	0.000
N7	-1.437	-0.782	-0.000
C8	-1.526	0.519	0.000
H9	-2.505	0.974	0.000
C10	-0.255	1.148	-0.000
H11	-0.029	2.199	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0911	1.0877	1.0911	1.4845	2.4139	3.6281	3.6626	4.7048	2.6144	3.0505
H2	1.0911		1.7698	1.7610	2.1320	2.7212	4.0007	4.2099	5.2563	3.3042	3.7896
H3	1.0877	1.7698		1.7698	2.1224	3.3221	4.3640	4.0968	5.0458	2.7993	2.8315
H4	1.0911	1.7610	1.7698		2.1319	2.7215	4.0010	4.2095	5.2557	3.3035	3.7884
C5	1.4845	2.1320	2.1224	2.1319		1.3463	2.2421	2.1852	3.2423	1.3586	2.1888
O6	2.4139	2.7212	3.3221	2.7215	1.3463		1.4002	2.1464	3.1718	2.2075	3.2502
N7	3.6281	4.0007	4.3640	4.0010	2.2421	1.4002		1.3047	2.0547	2.2635	3.2968
C8	3.6626	4.2099	4.0968	4.2095	2.1852	2.1464	1.3047		1.0788	1.4180	2.2495
H9	4.7048	5.2563	5.0458	5.2557	3.2423	3.1718	2.0547	1.0788		2.2564	2.7618
C10	2.6144	3.3042	2.7993	3.3035	1.3586	2.2075	2.2635	1.4180	2.2564		1.0748
H11	3.0505	3.7896	2.8315	3.7884	2.1888	3.2502	3.2968	2.2495	2.7618	1.0748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.938	C1	C5	C10	133.668
H2	C1	H3	108.637	H2	C1	H4	107.603
H2	C1	C5	110.820	H3	C1	H4	108.640
H3	C1	C5	110.248	H4	C1	C5	110.807
C5	O6	N7	109.430	C5	C10	C8	103.790
C5	C10	H11	127.789	O6	C5	C10	109.394
O6	N7	C8	104.977	N7	C8	H9	118.798
N7	C8	C10	112.409	C8	C10	H11	128.421
H9	C8	C10	128.793

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.287	-0.629
2	H	0.116	0.176
3	H	0.106	0.187
4	H	0.116	0.176
5	C	0.205	0.543
6	O	-0.126	-0.092
7	N	-0.076	-0.402
8	C	-0.069	0.295
9	H	0.124	0.090
10	C	-0.238	-0.550
11	H	0.129	0.206

	x	y	z	Total
	1.931	2.559	0.000	3.206
CHELPG
AIM
ESP	1.910	2.535	0.001	3.175

	x	y	z
x	10.276	-0.384	-0.003
y	-0.384	7.954	0.002
z	-0.003	0.002	5.099

<r²>	135.666
(<r²>)^1/2	11.648

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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