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	hartrees
Energy at 0K	-285.331856
Energy at 298.15K	-285.338237
HF Energy	-285.331856
Nuclear repulsion energy	224.988980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3150	0.12
2	A	3265	3123	3.16
3	A	3166	3028	8.49
4	A	3134	2998	7.75
5	A	3066	2932	12.12
6	A	1673	1601	40.97
7	A	1556	1488	50.87
8	A	1497	1432	8.92
9	A	1476	1412	9.94
10	A	1422	1360	1.46
11	A	1394	1334	9.35
12	A	1287	1231	28.08
13	A	1227	1174	10.77
14	A	1071	1024	3.92
15	A	1064	1018	3.00
16	A	1041	996	13.01
17	A	1026	981	1.12
18	A	967	925	7.61
19	A	940	899	17.06
20	A	911	871	4.04
21	A	808	773	42.57
22	A	672	642	0.34
23	A	660	631	1.09
24	A	655	627	1.82
25	A	340	325	2.48
26	A	252	241	2.95
27	A	52	50	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	2.098	0.012	0.000
H2	2.446	-0.528	-0.884
H3	2.542	1.008	-0.000
H4	2.446	-0.527	0.884
C5	0.618	0.112	-0.000
O6	-0.066	-1.042	0.000
N7	-1.427	-0.786	-0.000
C8	-1.523	0.515	0.000
H9	-2.507	0.960	0.000
C10	-0.256	1.147	-0.000
H11	-0.032	2.201	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0922	1.0902	1.0922	1.4837	2.4074	3.6145	3.6560	4.7019	2.6142	3.0544
H2	1.0922		1.7743	1.7677	2.1284	2.7116	3.9803	4.1971	5.2461	3.2997	3.7901
H3	1.0902	1.7743		1.7743	2.1222	3.3170	4.3553	4.0946	5.0492	2.8019	2.8372
H4	1.0922	1.7677	1.7743		2.1284	2.7120	3.9805	4.1971	5.2460	3.2995	3.7898
C5	1.4837	2.1284	2.1222	2.1284		1.3414	2.2334	2.1784	3.2379	1.3551	2.1873
O6	2.4074	2.7116	3.3170	2.7120	1.3414		1.3847	2.1317	3.1565	2.1973	3.2424
N7	3.6145	3.9803	4.3553	3.9805	2.2334	1.3847		1.3039	2.0527	2.2598	3.2958
C8	3.6560	4.1971	4.0946	4.1971	2.1784	2.1317	1.3039		1.0801	1.4157	2.2502
H9	4.7019	5.2461	5.0492	5.2460	3.2379	3.1565	2.0527	1.0801		2.2584	2.7682
C10	2.6142	3.2997	2.8019	3.2995	1.3551	2.1973	2.2598	1.4157	2.2584		1.0767
H11	3.0544	3.7901	2.8372	3.7898	2.1873	3.2424	3.2958	2.2502	2.7682	1.0767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.794	C1	C5	C10	134.060
H2	C1	H3	108.785	H2	C1	H4	108.045
H2	C1	C5	110.514	H3	C1	H4	108.785
H3	C1	C5	110.138	H4	C1	C5	110.515
C5	O6	N7	110.013	C5	C10	C8	103.643
C5	C10	H11	127.799	O6	C5	C10	109.146
O6	N7	C8	104.871	N7	C8	H9	118.556
N7	C8	C10	112.328	C8	C10	H11	128.558
H9	C8	C10	129.117

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

using model chemistry: wB97X-D/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
1	C	-0.275
2	H	0.151
3	H	0.136
4	H	0.151
5	C	0.203
6	O	-0.221
7	N	-0.135
8	C	0.077
9	H	0.131
10	C	-0.341
11	H	0.124

	x	y	z	Total
	1.947	2.621	-0.001	3.265
CHELPG
AIM
ESP

	x	y	z
x	9.487	-0.430	0.000
y	-0.430	7.475	-0.000
z	0.000	-0.000	4.446

<r²>	134.750
(<r²>)^1/2	11.608

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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