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	hartrees
Energy at 0K	-285.283659
Energy at 298.15K	-285.289935
HF Energy	-285.283659
Nuclear repulsion energy	223.031329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3175	1.34
2	A	3176	3131	5.01
3	A	3084	3041	10.20
4	A	3043	3000	10.37
5	A	2989	2947	18.44
6	A	1596	1574	36.58
7	A	1467	1446	36.61
8	A	1459	1439	12.02
9	A	1446	1426	6.81
10	A	1385	1366	0.34
11	A	1334	1316	5.48
12	A	1225	1208	18.41
13	A	1181	1165	8.40
14	A	1041	1027	2.29
15	A	1032	1017	5.29
16	A	1000	986	6.28
17	A	969	955	2.55
18	A	918	906	11.31
19	A	874	861	4.69
20	A	826	814	12.21
21	A	774	763	35.71
22	A	651	642	0.23
23	A	635	626	1.67
24	A	625	616	1.61
25	A	329	324	1.94
26	A	241	238	2.10
27	A	86	84	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	2.109	0.017	0.000
H2	2.468	-0.522	-0.883
H3	2.545	1.018	-0.000
H4	2.468	-0.522	0.884
C5	0.626	0.108	0.000
O6	-0.063	-1.060	0.000
N7	-1.449	-0.786	-0.001
C8	-1.530	0.526	0.000
H9	-2.510	0.987	0.000
C10	-0.255	1.152	-0.000
H11	-0.025	2.206	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0953	1.0917	1.0953	1.4860	2.4239	3.6472	3.6745	4.7202	2.6226	3.0577
H2	1.0953		1.7769	1.7675	2.1378	2.7335	4.0234	4.2264	5.2764	3.3162	3.8000
H3	1.0917	1.7769		1.7769	2.1238	3.3341	4.3819	4.1042	5.0554	2.8031	2.8316
H4	1.0953	1.7675	1.7769		2.1378	2.7337	4.0238	4.2261	5.2761	3.3160	3.7998
C5	1.4860	2.1378	2.1238	2.1378		1.3558	2.2588	2.1960	3.2571	1.3662	2.1973
O6	2.4239	2.7335	3.3341	2.7337	1.3558		1.4131	2.1613	3.1911	2.2208	3.2669
N7	3.6472	4.0234	4.3819	4.0238	2.2588	1.4131		1.3149	2.0663	2.2762	3.3136
C8	3.6745	4.2264	4.1042	4.2261	2.1960	2.1613	1.3149		1.0832	1.4202	2.2553
H9	4.7202	5.2764	5.0554	5.2761	3.2571	3.1911	2.0663	1.0832		2.2615	2.7683
C10	2.6226	3.3162	2.8031	3.3160	1.3662	2.2208	2.2762	1.4202	2.2615		1.0790
H11	3.0577	3.8000	2.8316	3.7998	2.1973	3.2669	3.3136	2.2553	2.7683	1.0790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.026	C1	C5	C10	134.101
H2	C1	H3	108.643	H2	C1	H4	107.723
H2	C1	C5	110.860	H3	C1	H4	108.643
H3	C1	C5	110.034	H4	C1	C5	110.860
C5	O6	N7	109.802	C5	C10	C8	104.233
C5	C10	H11	127.459	O6	C5	C10	108.874
O6	N7	C8	104.708	N7	C8	H9	118.657
N7	C8	C10	112.383	C8	C10	H11	128.308
H9	C8	C10	128.960

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

using model chemistry: B97D3/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	-0.251
2	H	0.103
3	H	0.095
4	H	0.103
5	C	0.194
6	O	-0.103
7	N	-0.088
8	C	-0.045
9	H	0.102
10	C	-0.220
11	H	0.109

	x	y	z	Total
	1.937	2.462	0.001	3.133
CHELPG
AIM
ESP

	x	y	z
x	10.701	-0.359	0.000
y	-0.359	8.148	0.000
z	0.000	0.000	5.176

<r²>	136.588
(<r²>)^1/2	11.687

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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