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	hartrees
Energy at 0K	-283.690491
Energy at 298.15K	-283.696609
Nuclear repulsion energy	217.581509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3205	0.40
2	A	3174	3157	2.52
3	A	3070	3053	7.18
4	A	3027	3010	9.28
5	A	2984	2968	10.85
6	A	1560	1551	18.27
7	A	1505	1497	8.50
8	A	1504	1496	23.35
9	A	1430	1422	4.32
10	A	1378	1370	21.01
11	A	1304	1297	6.11
12	A	1176	1169	11.12
13	A	1158	1151	10.26
14	A	1079	1073	7.59
15	A	1036	1030	5.10
16	A	1003	997	1.36
17	A	914	909	6.21
18	A	890	885	5.02
19	A	879	874	2.25
20	A	803	798	43.42
21	A	745	741	7.23
22	A	631	627	1.27
23	A	621	618	0.44
24	A	576	573	1.47
25	A	310	309	1.81
26	A	232	231	3.10
27	A	76	75	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	2.148	0.019	0.000
H2	2.509	-0.523	-0.890
H3	2.575	1.032	-0.001
H4	2.509	-0.521	0.891
C5	0.647	0.096	-0.000
O6	-0.058	-1.116	-0.000
N7	-1.544	-0.774	0.000
C8	-1.539	0.569	0.000
H9	-2.493	1.090	0.000
C10	-0.230	1.157	-0.000
H11	0.016	2.211	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1031	1.0994	1.1031	1.5032	2.4809	3.7760	3.7277	4.7627	2.6365	3.0578
H2	1.1031		1.7927	1.7819	2.1547	2.7808	4.1570	4.2861	5.3302	3.3344	3.8055
H3	1.0994	1.7927		1.7927	2.1438	3.3982	4.4975	4.1401	5.0683	2.8082	2.8177
H4	1.1031	1.7819	1.7927		2.1547	2.7816	4.1574	4.2859	5.3299	3.3339	3.8046
C5	1.5032	2.1547	2.1438	2.1547		1.4018	2.3569	2.2364	3.2932	1.3769	2.2074
O6	2.4809	2.7808	3.3982	2.7816	1.4018		1.5249	2.2436	3.2856	2.2797	3.3280
N7	3.7760	4.1570	4.4975	4.1574	2.3569	1.5249		1.3430	2.0914	2.3353	3.3678
C8	3.7277	4.2861	4.1401	4.2859	2.2364	2.2436	1.3430		1.0867	1.4346	2.2612
H9	4.7627	5.3302	5.0683	5.3299	3.2932	3.2856	2.0914	1.0867		2.2635	2.7478
C10	2.6365	3.3344	2.8082	3.3339	1.3769	2.2797	2.3353	1.4346	2.2635		1.0823
H11	3.0578	3.8055	2.8177	3.8046	2.2074	3.3280	3.3678	2.2612	2.7478	1.0823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.261	C1	C5	C10	132.484
H2	C1	H3	108.961	H2	C1	H4	107.730
H2	C1	C5	110.592	H3	C1	H4	108.959
H3	C1	C5	109.949	H4	C1	C5	110.594
C5	O6	N7	107.205	C5	C10	C8	105.377
C5	C10	H11	127.285	O6	C5	C10	110.255
O6	N7	C8	102.763	N7	C8	H9	118.421
N7	C8	C10	114.400	C8	C10	H11	127.338
H9	C8	C10	127.179

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

using model chemistry: BLYP/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	-0.592
2	H	0.221
3	H	0.204
4	H	0.221
5	C	0.352
6	O	-0.331
7	N	-0.221
8	C	0.061
9	H	0.210
10	C	-0.291
11	H	0.167

	x	y	z	Total
	1.903	2.659	0.000	3.270
CHELPG
AIM
ESP

<r²>	141.722
(<r²>)^1/2	11.905

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

using model chemistry: BLYP/3-21G

States and conformations

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