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	hartrees
Energy at 0K	-285.366784
Energy at 298.15K	-285.373165
Nuclear repulsion energy	223.454121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3159	0.27
2	A	3249	3122	4.19
3	A	3151	3028	8.43
4	A	3114	2992	8.80
5	A	3054	2935	13.71
6	A	1652	1588	33.45
7	A	1530	1470	42.97
8	A	1501	1442	8.56
9	A	1488	1429	6.98
10	A	1426	1370	1.12
11	A	1381	1327	6.84
12	A	1268	1218	22.18
13	A	1221	1173	8.21
14	A	1070	1028	4.08
15	A	1061	1019	3.42
16	A	1028	987	8.85
17	A	1005	966	1.29
18	A	941	904	9.04
19	A	907	871	3.71
20	A	900	865	16.30
21	A	804	772	29.48
22	A	661	635	0.40
23	A	649	624	2.69
24	A	638	613	1.03
25	A	334	321	2.12
26	A	250	240	1.80
27	A	96	92	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.108	0.015	0.000
H2	2.465	-0.526	-0.883
H3	2.551	1.013	-0.001
H4	2.465	-0.524	0.884
C5	0.622	0.111	-0.000
O6	-0.063	-1.053	-0.000
N7	-1.440	-0.789	0.000
C8	-1.530	0.520	0.000
H9	-2.513	0.975	0.000
C10	-0.258	1.154	-0.000
H11	-0.034	2.209	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0949	1.0916	1.0949	1.4894	2.4201	3.6382	3.6734	4.7197	2.6258	3.0666
H2	1.0949		1.7755	1.7667	2.1401	2.7289	4.0119	4.2229	5.2732	3.3185	3.8084
H3	1.0916	1.7755		1.7755	2.1293	3.3320	4.3786	4.1106	5.0635	2.8120	2.8481
H4	1.0949	1.7667	1.7755		2.1401	2.7298	4.0122	4.2226	5.2727	3.3178	3.8071
C5	1.4894	2.1401	2.1293	2.1401		1.3510	2.2497	2.1907	3.2516	1.3644	2.1985
O6	2.4201	2.7289	3.3320	2.7298	1.3510		1.4021	2.1514	3.1806	2.2160	3.2629
N7	3.6382	4.0119	4.3786	4.0122	2.2497	1.4021		1.3121	2.0646	2.2743	3.3115
C8	3.6734	4.2229	4.1106	4.2226	2.1907	2.1514	1.3121		1.0827	1.4216	2.2567
H9	4.7197	5.2732	5.0635	5.2727	3.2516	3.1806	2.0646	1.0827		2.2620	2.7690
C10	2.6258	3.3185	2.8120	3.3178	1.3644	2.2160	2.2743	1.4216	2.2620		1.0789
H11	3.0666	3.8084	2.8481	3.8071	2.1985	3.2629	3.3115	2.2567	2.7690	1.0789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.778	C1	C5	C10	133.835
H2	C1	H3	108.592	H2	C1	H4	107.566
H2	C1	C5	110.892	H3	C1	H4	108.594
H3	C1	C5	110.220	H4	C1	C5	110.888
C5	O6	N7	109.590	C5	C10	C8	103.666
C5	C10	H11	127.883	O6	C5	C10	109.387
O6	N7	C8	104.824	N7	C8	H9	118.802
N7	C8	C10	112.533	C8	C10	H11	128.451
H9	C8	C10	128.665

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

using model chemistry: B3LYP/6-31G**

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	-0.378
2	H	0.145
3	H	0.129
4	H	0.145
5	C	0.382
6	O	-0.364
7	N	-0.172
8	C	0.109
9	H	0.119
10	C	-0.215
11	H	0.101

	x	y	z	Total
	1.914	2.572	0.000	3.206
CHELPG
AIM
ESP

	x	y	z
x	9.397	-0.411	0.000
y	-0.411	7.244	-0.002
z	0.000	-0.002	3.904

<r²>	136.043
(<r²>)^1/2	11.664

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

using model chemistry: B3LYP/6-31G**

States and conformations

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