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	hartrees
Energy at 0K	-285.357709
Energy at 298.15K	-285.364167
Nuclear repulsion energy	225.072595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3157	0.24
2	A	3262	3120	2.70
3	A	3168	3031	7.37
4	A	3131	2996	7.14
5	A	3067	2934	11.83
6	A	1666	1594	39.43
7	A	1549	1482	48.93
8	A	1492	1427	9.30
9	A	1475	1412	9.82
10	A	1415	1354	1.48
11	A	1391	1331	8.47
12	A	1283	1227	26.14
13	A	1223	1170	10.85
14	A	1066	1020	3.95
15	A	1064	1017	3.14
16	A	1038	993	12.22
17	A	1019	975	2.14
18	A	962	921	6.53
19	A	933	893	17.44
20	A	915	876	4.55
21	A	819	783	40.59
22	A	672	643	0.29
23	A	659	631	1.61
24	A	654	626	1.34
25	A	338	323	2.45
26	A	255	244	2.76
27	A	95	91	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-2.094	0.015	-0.000
H2	-2.446	-0.524	0.882
H3	-2.537	1.010	-0.000
H4	-2.446	-0.525	-0.882
C5	-0.617	0.110	0.000
O6	0.065	-1.043	0.000
N7	1.420	-0.786	-0.000
C8	1.523	0.513	-0.000
H9	2.508	0.957	0.000
C10	0.258	1.150	0.000
H11	0.035	2.202	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0921	1.0888	1.0921	1.4808	2.4051	3.6045	3.6521	4.6980	2.6119	3.0532
H2	1.0921		1.7722	1.7640	2.1280	2.7123	3.9743	4.1968	5.2458	3.3006	3.7911
H3	1.0888	1.7722		1.7723	2.1201	3.3143	4.3450	4.0903	5.0449	2.7981	2.8350
H4	1.0921	1.7640	1.7723		2.1279	2.7119	3.9740	4.1968	5.2458	3.3008	3.7914
C5	1.4808	2.1280	2.1201	2.1279		1.3401	2.2253	2.1778	3.2375	1.3584	2.1914
O6	2.4051	2.7123	3.3143	2.7119	1.3401		1.3787	2.1324	3.1569	2.2011	3.2457
N7	3.6045	3.9743	4.3450	3.9740	2.2253	1.3787		1.3032	2.0546	2.2576	3.2937
C8	3.6521	4.1968	4.0903	4.1968	2.1778	2.1324	1.3032		1.0800	1.4165	2.2514
H9	4.6980	5.2458	5.0449	5.2458	3.2375	3.1569	2.0546	1.0800		2.2583	2.7688
C10	2.6119	3.3006	2.7981	3.3008	1.3584	2.2011	2.2576	1.4165	2.2583		1.0762
H11	3.0532	3.7911	2.8350	3.7914	2.1914	3.2457	3.2937	2.2514	2.7688	1.0762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.904	C1	C5	C10	133.792
H2	C1	H3	108.702	H2	C1	H4	107.721
H2	C1	C5	110.693	H3	C1	H4	108.705
H3	C1	C5	110.256	H4	C1	C5	110.688
C5	O6	N7	109.858	C5	C10	C8	103.387
C5	C10	H11	127.963	O6	C5	C10	109.305
O6	N7	C8	105.299	N7	C8	H9	118.812
N7	C8	C10	112.151	C8	C10	H11	128.650
H9	C8	C10	129.037

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

using model chemistry: mPW1PW91/6-311G**

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	-0.279
2	H	0.153
3	H	0.138
4	H	0.153
5	C	0.212
6	O	-0.228
7	N	-0.146
8	C	0.101
9	H	0.125
10	C	-0.343
11	H	0.115

	x	y	z	Total
	-1.953	2.595	-0.000	3.247
CHELPG
AIM
ESP

	x	y	z
x	9.598	0.415	-0.000
y	0.415	7.467	0.000
z	-0.000	0.000	4.447

<r²>	134.609
(<r²>)^1/2	11.602

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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