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	hartrees
Energy at 0K	-283.831661
Energy at 298.15K	-283.837939
Nuclear repulsion energy	224.754815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3165	0.95
2	A	3186	3127	0.75
3	A	3110	3052	1.65
4	A	3068	3010	1.89
5	A	2997	2941	6.28
6	A	1641	1610	41.10
7	A	1519	1491	34.54
8	A	1434	1407	7.45
9	A	1413	1387	11.01
10	A	1361	1335	5.62
11	A	1358	1333	5.64
12	A	1276	1252	15.22
13	A	1183	1161	12.10
14	A	1035	1016	1.01
15	A	1018	999	7.16
16	A	1010	992	8.69
17	A	999	981	14.43
18	A	934	917	1.16
19	A	910	893	12.72
20	A	864	847	4.90
21	A	773	759	31.81
22	A	666	654	0.25
23	A	646	634	2.56
24	A	637	625	0.43
25	A	325	319	2.28
26	A	247	242	2.20
27	A	75	73	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	2.087	0.017	0.000
H2	2.451	-0.527	-0.888
H3	2.535	1.021	-0.001
H4	2.451	-0.526	0.888
C5	0.620	0.113	-0.000
O6	-0.062	-1.045	0.000
N7	-1.416	-0.795	-0.000
C8	-1.521	0.514	-0.000
H9	-2.518	0.961	-0.000
C10	-0.264	1.152	-0.000
H11	-0.040	2.217	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1031	1.0993	1.1031	1.4698	2.3970	3.5958	3.6426	4.7004	2.6109	3.0601
H2	1.1031		1.7862	1.7761	2.1332	2.7154	3.9769	4.2019	5.2625	3.3139	3.8111
H3	1.0993	1.7862		1.7862	2.1185	3.3180	4.3477	4.0875	5.0524	2.8017	2.8388
H4	1.1031	1.7761	1.7862		2.1332	2.7158	3.9772	4.2018	5.2624	3.3136	3.8106
C5	1.4698	2.1332	2.1185	2.1332		1.3440	2.2296	2.1791	3.2505	1.3645	2.2049
O6	2.3970	2.7154	3.3180	2.7158	1.3440		1.3768	2.1355	3.1707	2.2061	3.2616
N7	3.5958	3.9769	4.3477	3.9772	2.2296	1.3768		1.3133	2.0729	2.2620	3.3109
C8	3.6426	4.2019	4.0875	4.2018	2.1791	2.1355	1.3133		1.0918	1.4098	2.2567
H9	4.7004	5.2625	5.0524	5.2624	3.2505	3.1707	2.0729	1.0918		2.2615	2.7774
C10	2.6109	3.3139	2.8017	3.3136	1.3645	2.2061	2.2620	1.4098	2.2615		1.0880
H11	3.0601	3.8111	2.8388	3.8106	2.2049	3.2616	3.3109	2.2567	2.7774	1.0880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.758	C1	C5	C10	134.167
H2	C1	H3	108.394	H2	C1	H4	107.230
H2	C1	C5	111.218	H3	C1	H4	108.393
H3	C1	C5	110.266	H4	C1	C5	111.219
C5	O6	N7	110.053	C5	C10	C8	103.512
C5	C10	H11	127.708	O6	C5	C10	109.076
O6	N7	C8	105.069	N7	C8	H9	118.776
N7	C8	C10	112.290	C8	C10	H11	128.780
H9	C8	C10	128.934

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

using model chemistry: LSDA/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	-0.502
2	H	0.182
3	H	0.167
4	H	0.182
5	C	0.337
6	O	-0.302
7	N	-0.166
8	C	0.038
9	H	0.148
10	C	-0.215
11	H	0.131

	x	y	z	Total
	2.024	2.437	0.000	3.168
CHELPG
AIM
ESP

	x	y	z
x	9.660	-0.389	0.000
y	-0.389	7.310	0.000
z	0.000	0.000	3.978

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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