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	hartrees
Energy at 0K	-283.843232
Energy at 298.15K	-283.849521
Nuclear repulsion energy	224.612151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3173	1.20
2	A	3186	3139	0.23
3	A	3103	3056	1.86
4	A	3062	3016	1.22
5	A	2991	2946	7.57
6	A	1632	1608	45.35
7	A	1514	1491	41.02
8	A	1424	1402	9.44
9	A	1404	1383	13.33
10	A	1354	1334	0.65
11	A	1352	1332	12.71
12	A	1268	1249	18.71
13	A	1179	1161	14.09
14	A	1031	1015	1.52
15	A	1012	996	4.83
16	A	1007	992	9.11
17	A	992	977	13.63
18	A	932	918	1.00
19	A	906	892	12.95
20	A	864	851	6.58
21	A	766	755	45.60
22	A	665	655	0.11
23	A	642	633	2.47
24	A	633	624	0.12
25	A	328	323	2.63
26	A	246	242	2.78
27	A	85	84	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	2.088	0.017	0.000
H2	2.451	-0.527	-0.889
H3	2.536	1.022	-0.000
H4	2.451	-0.526	0.890
C5	0.622	0.114	-0.000
O6	-0.060	-1.045	0.000
N7	-1.416	-0.796	-0.000
C8	-1.524	0.513	-0.000
H9	-2.523	0.956	-0.000
C10	-0.266	1.152	-0.000
H11	-0.043	2.218	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1036	1.0999	1.1036	1.4696	2.3969	3.5973	3.6468	4.7056	2.6137	3.0641
H2	1.1036		1.7873	1.7786	2.1326	2.7144	3.9772	4.2047	5.2659	3.3156	3.8142
H3	1.0999	1.7873		1.7873	2.1183	3.3185	4.3498	4.0923	5.0591	2.8051	2.8434
H4	1.1036	1.7786	1.7873		2.1327	2.7148	3.9775	4.2047	5.2658	3.3154	3.8137
C5	1.4696	2.1326	2.1183	2.1327		1.3450	2.2318	2.1832	3.2553	1.3659	2.2063
O6	2.3969	2.7144	3.3185	2.7148	1.3450		1.3782	2.1379	3.1727	2.2066	3.2627
N7	3.5973	3.9772	4.3498	3.9775	2.2318	1.3782		1.3133	2.0720	2.2619	3.3113
C8	3.6468	4.2047	4.0923	4.2047	2.1832	2.1379	1.3133		1.0920	1.4115	2.2582
H9	4.7056	5.2659	5.0591	5.2658	3.2553	3.1727	2.0720	1.0920		2.2652	2.7817
C10	2.6137	3.3156	2.8051	3.3154	1.3659	2.2066	2.2619	1.4115	2.2652		1.0886
H11	3.0641	3.8142	2.8434	3.8137	2.2063	3.2627	3.3113	2.2582	2.7817	1.0886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.693	C1	C5	C10	134.340
H2	C1	H3	108.415	H2	C1	H4	107.375
H2	C1	C5	111.150	H3	C1	H4	108.414
H3	C1	C5	110.224	H4	C1	C5	111.151
C5	O6	N7	110.070	C5	C10	C8	103.628
C5	C10	H11	127.663	O6	C5	C10	108.966
O6	N7	C8	105.162	N7	C8	H9	118.674
N7	C8	C10	112.174	C8	C10	H11	128.709
H9	C8	C10	129.153

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

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

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	-0.756
2	H	0.219
3	H	0.201
4	H	0.219
5	C	-0.018
6	O	0.001
7	N	-0.259
8	C	-0.227
9	H	0.183
10	C	0.264
11	H	0.172

	x	y	z	Total
	2.157	2.680	0.000	3.440
CHELPG
AIM
ESP

	x	y	z
x	10.650	-0.253	0.000
y	-0.253	8.439	-0.000
z	0.000	-0.000	5.609

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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