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	hartrees
Energy at 0K	-285.087548
Energy at 298.15K	-285.093769
Nuclear repulsion energy	222.650487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3168	1.22
2	A	3164	3131	4.91
3	A	3076	3044	9.81
4	A	3036	3005	10.10
5	A	2980	2949	16.40
6	A	1598	1581	34.75
7	A	1473	1458	37.95
8	A	1457	1441	11.31
9	A	1443	1428	10.39
10	A	1377	1363	1.03
11	A	1334	1320	5.82
12	A	1224	1211	18.47
13	A	1176	1164	10.94
14	A	1032	1021	3.58
15	A	1030	1019	5.44
16	A	996	985	7.71
17	A	966	956	1.24
18	A	911	902	9.08
19	A	853	844	12.71
20	A	848	840	6.12
21	A	770	762	37.79
22	A	648	641	0.23
23	A	630	624	1.99
24	A	622	615	0.84
25	A	325	321	2.10
26	A	241	238	2.59
27	A	80	79	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	2.110	0.016	0.000
H2	2.473	-0.527	-0.887
H3	2.559	1.018	-0.000
H4	2.473	-0.526	0.887
C5	0.626	0.111	-0.000
O6	-0.062	-1.060	0.000
N7	-1.445	-0.792	0.000
C8	-1.532	0.524	-0.000
H9	-2.524	0.977	-0.000
C10	-0.259	1.158	-0.000
H11	-0.033	2.221	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1013	1.0978	1.1013	1.4875	2.4243	3.6461	3.6780	4.7329	2.6306	3.0749
H2	1.1013		1.7831	1.7743	2.1462	2.7384	4.0262	4.2351	5.2933	3.3305	3.8232
H3	1.0978	1.7831		1.7831	2.1352	3.3449	4.3943	4.1212	5.0834	2.8221	2.8578
H4	1.1013	1.7743	1.7831		2.1462	2.7388	4.0263	4.2350	5.2932	3.3303	3.8228
C5	1.4875	2.1462	2.1352	2.1462		1.3583	2.2596	2.1975	3.2666	1.3708	2.2097
O6	2.4243	2.7384	3.3449	2.7388	1.3583		1.4085	2.1610	3.1947	2.2263	3.2802
N7	3.6461	4.0262	4.3943	4.0263	2.2596	1.4085		1.3192	2.0717	2.2822	3.3270
C8	3.6780	4.2351	4.1212	4.2350	2.1975	2.1610	1.3192		1.0899	1.4220	2.2638
H9	4.7329	5.2933	5.0834	5.2932	3.2666	3.1947	2.0717	1.0899		2.2718	2.7841
C10	2.6306	3.3305	2.8221	3.3303	1.3708	2.2263	2.2822	1.4220	2.2718		1.0864
H11	3.0749	3.8232	2.8578	3.8228	2.2097	3.2802	3.3270	2.2638	2.7841	1.0864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.764	C1	C5	C10	133.914
H2	C1	H3	108.349	H2	C1	H4	107.322
H2	C1	C5	111.123	H3	C1	H4	108.348
H3	C1	C5	110.453	H4	C1	C5	111.124
C5	O6	N7	109.493	C5	C10	C8	103.768
C5	C10	H11	127.750	O6	C5	C10	109.322
O6	N7	C8	104.744	N7	C8	H9	118.313
N7	C8	C10	112.672	C8	C10	H11	128.482
H9	C8	C10	129.015

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

using model chemistry: PBEPBE/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	-0.702
2	H	0.249
3	H	0.240
4	H	0.249
5	C	0.320
6	O	-0.200
7	N	-0.134
8	C	-0.021
9	H	0.214
10	C	-0.414
11	H	0.199

	x	y	z	Total
	1.923	2.506	-0.000	3.158
CHELPG
AIM
ESP

	x	y	z
x	10.161	-0.407	0.000
y	-0.407	7.700	-0.000
z	0.000	-0.000	4.481

<r²>	137.078
(<r²>)^1/2	11.708

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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