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	hartrees
Energy at 0K	-283.739158
Energy at 298.15K	-283.745941
HF Energy	-283.739158
Nuclear repulsion energy	227.051353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3095	0.29
2	A	3385	3063	6.18
3	A	3264	2953	14.22
4	A	3235	2926	11.39
5	A	3179	2875	15.59
6	A	1792	1621	43.39
7	A	1693	1531	96.13
8	A	1605	1452	8.15
9	A	1593	1441	6.97
10	A	1537	1391	4.53
11	A	1495	1352	12.81
12	A	1372	1241	39.44
13	A	1309	1184	13.58
14	A	1166	1055	2.10
15	A	1138	1029	11.48
16	A	1107	1001	11.53
17	A	1092	988	0.11
18	A	1049	949	3.92
19	A	1043	944	15.87
20	A	1004	908	22.82
21	A	882	798	51.98
22	A	713	645	0.68
23	A	701	634	0.64
24	A	699	632	2.80
25	A	362	327	2.64
26	A	278	251	2.77
27	A	140	127	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	2.089	0.011	-0.000
H2	2.430	-0.526	-0.876
H3	2.527	0.998	-0.000
H4	2.430	-0.526	0.876
C5	0.605	0.107	-0.000
O6	-0.069	-1.028	0.000
N7	-1.407	-0.772	0.000
C8	-1.521	0.499	-0.000
H9	-2.496	0.940	-0.000
C10	-0.249	1.141	-0.000
H11	-0.027	2.184	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0827	1.0799	1.0827	1.4869	2.3953	3.5830	3.6434	4.6785	2.5969	3.0331
H2	1.0827		1.7609	1.7524	2.1206	2.6952	3.9435	4.1749	5.2136	3.2747	3.7615
H3	1.0799	1.7609		1.7609	2.1182	3.2930	4.3140	4.0789	5.0234	2.7795	2.8158
H4	1.0827	1.7524	1.7609		2.1206	2.6954	3.9435	4.1750	5.2136	3.2745	3.7612
C5	1.4869	2.1206	2.1182	2.1206		1.3199	2.1961	2.1626	3.2115	1.3415	2.1711
O6	2.3953	2.6952	3.2930	2.6954	1.3199		1.3622	2.1070	3.1243	2.1763	3.2118
N7	3.5830	3.9435	4.3140	3.9435	2.1961	1.3622		1.2760	2.0288	2.2364	3.2621
C8	3.6434	4.1749	4.0789	4.1750	2.1626	2.1070	1.2760		1.0699	1.4253	2.2520
H9	4.6785	5.2136	5.0234	5.2136	3.2115	3.1243	2.0288	1.0699		2.2562	2.7647
C10	2.5969	3.2747	2.7795	3.2745	1.3415	2.1763	2.2364	1.4253	2.2562		1.0660
H11	3.0331	3.7615	2.8158	3.7612	2.1711	3.2118	3.2621	2.2520	2.7647	1.0660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.039	C1	C5	C10	133.253
H2	C1	H3	109.024	H2	C1	H4	108.052
H2	C1	C5	110.240	H3	C1	H4	109.023
H3	C1	C5	110.214	H4	C1	C5	110.240
C5	O6	N7	109.914	C5	C10	C8	102.777
C5	C10	H11	128.432	O6	C5	C10	109.708
O6	N7	C8	105.953	N7	C8	H9	119.470
N7	C8	C10	111.648	C8	C10	H11	128.791
H9	C8	C10	128.882

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

using model chemistry: HF/daug-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
1	C	-0.699
2	H	0.467
3	H	0.233
4	H	0.467
5	C	0.814
6	O	-1.374
7	N	-0.765
8	C	-0.568
9	H	1.425
10	C	-0.691
11	H	0.690

	x	y	z	Total
	1.932	2.788	-0.001	3.392
CHELPG
AIM
ESP

	x	y	z
x	9.718	-0.356	0.000
y	-0.356	8.014	-0.000
z	0.000	-0.000	5.688

<r²>	133.350
(<r²>)^1/2	11.548

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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