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	hartrees
Energy at 0K	-283.780792
Energy at 298.15K	-283.787108
Nuclear repulsion energy	220.056706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3188	0.28
2	A	3268	3144	1.82
3	A	3151	3032	5.91
4	A	3112	2993	6.39
5	A	3063	2946	7.46
6	A	1620	1559	28.44
7	A	1545	1486	19.81
8	A	1541	1482	9.50
9	A	1471	1415	6.41
10	A	1446	1391	23.20
11	A	1354	1302	6.85
12	A	1228	1182	18.71
13	A	1211	1165	9.92
14	A	1115	1072	9.81
15	A	1066	1025	5.85
16	A	1041	1001	1.73
17	A	959	922	7.13
18	A	934	899	1.44
19	A	930	895	5.14
20	A	848	816	47.90
21	A	820	789	9.30
22	A	659	634	1.27
23	A	648	623	0.49
24	A	607	583	1.47
25	A	322	309	2.22
26	A	245	235	3.47
27	A	88	84	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.129	0.017	0.000
H2	-2.483	-0.522	0.886
H3	-2.559	1.021	-0.001
H4	-2.483	-0.523	-0.885
C5	-0.639	0.097	0.000
O6	0.063	-1.096	-0.000
N7	1.515	-0.769	0.000
C8	1.530	0.557	0.000
H9	2.481	1.065	0.000
C10	0.230	1.149	-0.000
H11	-0.010	2.196	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0956	1.0921	1.0956	1.4916	2.4578	3.7273	3.6978	4.7273	2.6162	3.0389
H2	1.0956		1.7810	1.7702	2.1373	2.7559	4.1023	4.2486	5.2864	3.3073	3.7799
H3	1.0921	1.7810		1.7810	2.1300	3.3693	4.4494	4.1143	5.0398	2.7917	2.8061
H4	1.0956	1.7702	1.7810		2.1372	2.7552	4.1020	4.2487	5.2866	3.3076	3.7804
C5	1.4916	2.1373	2.1300	2.1372		1.3844	2.3218	2.2170	3.2669	1.3643	2.1909
O6	2.4578	2.7559	3.3693	2.7552	1.3844		1.4885	2.2101	3.2432	2.2510	3.2929
N7	3.7273	4.1023	4.4494	4.1020	2.3218	1.4885		1.3263	2.0731	2.3084	3.3345
C8	3.6978	4.2486	4.1143	4.2487	2.2170	2.2101	1.3263		1.0786	1.4277	2.2490
H9	4.7273	5.2864	5.0398	5.2866	3.2669	3.2432	2.0731	1.0786		2.2524	2.7363
C10	2.6162	3.3073	2.7917	3.3076	1.3643	2.2510	2.3084	1.4277	2.2524		1.0746
H11	3.0389	3.7799	2.8061	3.7804	2.1909	3.2929	3.3345	2.2490	2.7363	1.0746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.380	C1	C5	C10	132.670
H2	C1	H3	108.996	H2	C1	H4	107.766
H2	C1	C5	110.465	H3	C1	H4	108.998
H3	C1	C5	110.101	H4	C1	C5	110.460
C5	O6	N7	107.780	C5	C10	C8	105.104
C5	C10	H11	127.474	O6	C5	C10	109.950
O6	N7	C8	103.320	N7	C8	H9	118.726
N7	C8	C10	113.846	C8	C10	H11	127.422
H9	C8	C10	127.428

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

using model chemistry: B3LYP/3-21G*

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	-0.623
2	H	0.236
3	H	0.217
4	H	0.236
5	C	0.382
6	O	-0.380
7	N	-0.224
8	C	0.067
9	H	0.234
10	C	-0.337
11	H	0.193

	x	y	z	Total
	-1.925	2.832	0.000	3.424
CHELPG
AIM
ESP

	x	y	z
x	8.966	0.460	-0.001
y	0.460	6.735	-0.001
z	-0.001	-0.001	3.160

<r²>	139.217
(<r²>)^1/2	11.799

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

using model chemistry: B3LYP/3-21G*

States and conformations

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