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	hartrees
Energy at 0K	-283.724929
Energy at 298.15K	-283.731187
Nuclear repulsion energy	221.746584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3189	1.13
2	A	3226	3161	0.51
3	A	3115	3052	2.73
4	A	3074	3011	2.67
5	A	2999	2938	5.70
6	A	1639	1606	47.03
7	A	1485	1455	26.72
8	A	1464	1435	14.09
9	A	1452	1422	16.11
10	A	1404	1375	8.02
11	A	1341	1314	7.68
12	A	1255	1230	12.68
13	A	1201	1176	20.51
14	A	1062	1040	11.56
15	A	1053	1031	5.44
16	A	1008	988	8.01
17	A	961	942	1.15
18	A	926	907	6.28
19	A	895	877	4.94
20	A	806	789	44.49
21	A	801	785	9.14
22	A	665	652	0.24
23	A	642	629	0.41
24	A	622	609	2.02
25	A	326	319	3.14
26	A	248	243	3.44
27	A	73	71	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	2.104	0.018	0.000
H2	2.469	-0.528	-0.888
H3	2.555	1.022	-0.000
H4	2.469	-0.527	0.888
C5	0.640	0.113	-0.000
O6	-0.056	-1.074	0.000
N7	-1.470	-0.789	-0.000
C8	-1.529	0.538	0.000
H9	-2.508	1.012	-0.000
C10	-0.252	1.151	-0.000
H11	-0.025	2.214	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1043	1.1005	1.1043	1.4672	2.4198	3.6639	3.6693	4.7180	2.6143	3.0585
H2	1.1043		1.7878	1.7762	2.1320	2.7315	4.0465	4.2314	5.2852	3.3185	3.8113
H3	1.1005	1.7878		1.7878	2.1199	3.3475	4.4135	4.1119	5.0632	2.8098	2.8421
H4	1.1043	1.7762	1.7878		2.1320	2.7319	4.0467	4.2313	5.2851	3.3183	3.8108
C5	1.4672	2.1320	2.1199	2.1320		1.3752	2.2944	2.2094	3.2739	1.3689	2.2036
O6	2.4198	2.7315	3.3475	2.7319	1.3752		1.4427	2.1828	3.2192	2.2337	3.2874
N7	3.6639	4.0465	4.4135	4.0467	2.2944	1.4427		1.3277	2.0784	2.2910	3.3321
C8	3.6693	4.2314	4.1119	4.2313	2.2094	2.1828	1.3277		1.0885	1.4165	2.2514
H9	4.7180	5.2852	5.0632	5.2851	3.2739	3.2192	2.0784	1.0885		2.2607	2.7587
C10	2.6143	3.3185	2.8098	3.3183	1.3689	2.2337	2.2910	1.4165	2.2607		1.0861
H11	3.0585	3.8113	2.8421	3.8108	2.2036	3.2874	3.3321	2.2514	2.7587	1.0861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.675	C1	C5	C10	134.350
H2	C1	H3	108.355	H2	C1	H4	107.064
H2	C1	C5	111.224	H3	C1	H4	108.354
H3	C1	C5	110.486	H4	C1	C5	111.225
C5	O6	N7	108.999	C5	C10	C8	104.961
C5	C10	H11	127.308	O6	C5	C10	108.975
O6	N7	C8	103.900	N7	C8	H9	118.341
N7	C8	C10	113.164	C8	C10	H11	127.731
H9	C8	C10	128.494

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	-0.562
2	H	0.215
3	H	0.195
4	H	0.215
5	C	0.257
6	O	-0.372
7	N	-0.122
8	C	-0.067
9	H	0.205
10	C	-0.142
11	H	0.180

	x	y	z	Total
	2.137	3.030	0.000	3.708
CHELPG
AIM
ESP

	x	y	z
x	9.625	-0.379	0.000
y	-0.379	7.262	-0.000
z	0.000	-0.000	3.685

<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-)