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	hartrees
Energy at 0K	-285.035045
Energy at 298.15K	-285.041463
HF Energy	-285.035045
Nuclear repulsion energy	224.621477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3321	3156	0.11
2	A	3286	3122	3.63
3	A	3188	3029	6.05
4	A	3152	2995	5.78
5	A	3083	2930	11.16
6	A	1681	1597	36.09
7	A	1563	1485	45.34
8	A	1514	1439	8.71
9	A	1501	1426	9.01
10	A	1437	1366	1.49
11	A	1404	1335	8.21
12	A	1300	1235	21.80
13	A	1233	1172	9.74
14	A	1078	1024	5.08
15	A	1073	1020	1.74
16	A	1043	991	15.71
17	A	1030	979	0.38
18	A	969	921	6.80
19	A	938	891	15.22
20	A	911	866	4.77
21	A	808	767	35.45
22	A	673	640	0.38
23	A	656	623	3.38
24	A	653	621	0.12
25	A	335	319	2.21
26	A	254	241	2.18
27	A	95	90	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-2.098	0.014	-0.000
H2	-2.454	-0.525	0.884
H3	-2.541	1.012	-0.001
H4	-2.454	-0.526	-0.884
C5	-0.617	0.112	-0.000
O6	0.066	-1.044	0.000
N7	1.422	-0.790	-0.000
C8	1.525	0.514	-0.000
H9	2.512	0.959	0.000
C10	0.261	1.153	0.000
H11	0.039	2.209	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0954	1.0921	1.0954	1.4835	2.4086	3.6101	3.6574	4.7060	2.6187	3.0630
H2	1.0954		1.7761	1.7678	2.1355	2.7202	3.9839	4.2067	5.2584	3.3115	3.8043
H3	1.0921	1.7761		1.7761	2.1243	3.3207	4.3537	4.0972	5.0541	2.8055	2.8442
H4	1.0954	1.7678	1.7761		2.1355	2.7198	3.9836	4.2067	5.2584	3.3117	3.8047
C5	1.4835	2.1355	2.1243	2.1355		1.3430	2.2296	2.1802	3.2426	1.3618	2.1977
O6	2.4086	2.7202	3.3207	2.7198	1.3430		1.3796	2.1352	3.1626	2.2059	3.2539
N7	3.6101	3.9839	4.3537	3.9836	2.2296	1.3796		1.3081	2.0618	2.2634	3.3030
C8	3.6574	4.2067	4.0972	4.2067	2.1802	2.1352	1.3081		1.0830	1.4170	2.2550
H9	4.7060	5.2584	5.0541	5.2584	3.2426	3.1626	2.0618	1.0830		2.2601	2.7716
C10	2.6187	3.3115	2.8055	3.3117	1.3618	2.2059	2.2634	1.4170	2.2601		1.0796
H11	3.0630	3.8043	2.8442	3.8047	2.1977	3.2539	3.3030	2.2550	2.7716	1.0796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.805	C1	C5	C10	133.914
H2	C1	H3	108.568	H2	C1	H4	107.597
H2	C1	C5	110.908	H3	C1	H4	108.571
H3	C1	C5	110.203	H4	C1	C5	110.904
C5	O6	N7	109.950	C5	C10	C8	103.344
C5	C10	H11	127.992	O6	C5	C10	109.281
O6	N7	C8	105.172	N7	C8	H9	118.849
N7	C8	C10	112.253	C8	C10	H11	128.664
H9	C8	C10	128.898

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

using model chemistry: PBE1PBE/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	-0.600
2	H	0.213
3	H	0.201
4	H	0.213
5	C	0.406
6	O	-0.361
7	N	-0.156
8	C	0.020
9	H	0.198
10	C	-0.322
11	H	0.187

	x	y	z	Total
	-1.931	2.557	-0.000	3.204
CHELPG
AIM
ESP

	x	y	z
x	9.195	0.393	-0.000
y	0.393	7.150	0.000
z	-0.000	0.000	3.871

<r²>	134.843
(<r²>)^1/2	11.612

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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