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	hartrees
Energy at 0K	-285.281002
Energy at 298.15K	-285.287459
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3310	3171	0.29
2	A	3268	3131	2.42
3	A	3183	3049	6.26
4	A	3145	3013	5.48
5	A	3073	2943	12.35
6	A	1671	1601	42.43
7	A	1553	1487	48.46
8	A	1466	1405	6.91
9	A	1450	1389	7.92
10	A	1393	1334	1.44
11	A	1385	1327	8.45
12	A	1285	1231	22.16
13	A	1211	1160	9.69
14	A	1057	1013	2.68
15	A	1048	1004	2.10
16	A	1029	986	13.47
17	A	1015	972	3.35
18	A	953	912	6.51
19	A	923	884	15.82
20	A	905	867	6.77
21	A	793	760	40.30
22	A	669	640	0.35
23	A	649	621	2.28
24	A	647	620	0.32
25	A	333	319	2.24
26	A	254	243	2.36
27	A	112	108	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	2.096	0.015	-0.000
H2	2.450	-0.525	-0.885
H3	2.532	1.016	-0.000
H4	2.450	-0.524	0.886
C5	0.619	0.111	-0.000
O6	-0.065	-1.044	0.000
N7	-1.420	-0.789	0.000
C8	-1.525	0.513	-0.000
H9	-2.515	0.958	-0.000
C10	-0.260	1.151	0.000
H11	-0.037	2.209	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0957	1.0922	1.0957	1.4805	2.4065	3.6067	3.6556	4.7064	2.6154	3.0600
H2	1.0957		1.7788	1.7713	2.1313	2.7165	3.9789	4.2032	5.2568	3.3069	3.8003
H3	1.0922	1.7788		1.7788	2.1172	3.3153	4.3450	4.0888	5.0476	2.7955	2.8329
H4	1.0957	1.7713	1.7788		2.1313	2.7169	3.9792	4.2032	5.2568	3.3066	3.7998
C5	1.4805	2.1313	2.1172	2.1313		1.3420	2.2282	2.1815	3.2460	1.3614	2.1980
O6	2.4065	2.7165	3.3153	2.7169	1.3420		1.3790	2.1353	3.1642	2.2036	3.2529
N7	3.6067	3.9789	4.3450	3.9792	2.2282	1.3790		1.3064	2.0617	2.2599	3.3008
C8	3.6556	4.2032	4.0888	4.2032	2.1815	2.1353	1.3064		1.0848	1.4169	2.2556
H9	4.7064	5.2568	5.0476	5.2568	3.2460	3.1642	2.0617	1.0848		2.2632	2.7751
C10	2.6154	3.3069	2.7955	3.3066	1.3614	2.2036	2.2599	1.4169	2.2632		1.0810
H11	3.0600	3.8003	2.8329	3.7998	2.1980	3.2529	3.3008	2.2556	2.7751	1.0810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.907	C1	C5	C10	133.898
H2	C1	H3	108.783	H2	C1	H4	107.864
H2	C1	C5	110.756	H3	C1	H4	108.782
H3	C1	C5	109.837	H4	C1	C5	110.757
C5	O6	N7	109.939	C5	C10	C8	103.460
C5	C10	H11	127.932	O6	C5	C10	109.195
O6	N7	C8	105.306	N7	C8	H9	118.838
N7	C8	C10	112.099	C8	C10	H11	128.607
H9	C8	C10	129.064

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.069
3	H	-0.151
4	H	-0.069
5	C	0.013
6	O	-0.604
7	N	-0.301
8	C	0.474
9	H	-0.370
10	C	0.924
11	H	-0.556

	x	y	z	Total
	1.988	2.616	0.000	3.286
CHELPG
AIM
ESP

	x	y	z
x	10.752	-0.254	0.000
y	-0.254	8.479	0.000
z	0.000	0.000	5.886

<r²>	135.077
(<r²>)^1/2	11.622

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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