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	hartrees
Energy at 0K	-285.273303
Energy at 298.15K	-285.279490
Nuclear repulsion energy	221.018249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3179	0.91
2	A	3163	3139	5.04
3	A	3070	3046	9.71
4	A	3029	3006	11.13
5	A	2977	2954	17.39
6	A	1585	1573	28.71
7	A	1464	1453	6.43
8	A	1457	1446	38.23
9	A	1451	1440	6.17
10	A	1387	1376	0.99
11	A	1326	1315	4.72
12	A	1210	1200	17.02
13	A	1177	1168	7.28
14	A	1039	1031	3.48
15	A	1030	1022	4.19
16	A	991	983	5.65
17	A	960	952	2.96
18	A	900	893	9.74
19	A	861	854	4.12
20	A	805	798	11.90
21	A	771	765	25.07
22	A	636	631	0.33
23	A	623	618	2.48
24	A	608	603	1.10
25	A	323	320	1.89
26	A	239	237	1.61
27	A	87	86	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.126	0.017	0.000
H2	-2.489	-0.525	0.889
H3	-2.570	1.022	-0.000
H4	-2.489	-0.526	-0.888
C5	-0.631	0.111	0.000
O6	0.058	-1.070	-0.000
N7	1.468	-0.794	0.000
C8	1.540	0.531	-0.000
H9	2.525	0.998	-0.000
C10	0.258	1.162	-0.000
H11	0.031	2.224	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1022	1.0986	1.1022	1.4987	2.4401	3.6846	3.7026	4.7541	2.6454	3.0864
H2	1.1022		1.7861	1.7768	2.1560	2.7523	4.0643	4.2592	5.3154	3.3443	3.8339
H3	1.0986	1.7861		1.7861	2.1425	3.3593	4.4274	4.1395	5.0954	2.8319	2.8655
H4	1.1022	1.7768	1.7861		2.1559	2.7519	4.0643	4.2592	5.3154	3.3443	3.8340
C5	1.4987	2.1560	2.1425	2.1559		1.3679	2.2855	2.2112	3.2781	1.3762	2.2136
O6	2.4401	2.7523	3.3593	2.7519	1.3679		1.4367	2.1822	3.2194	2.2413	3.2943
N7	3.6846	4.0643	4.4274	4.0643	2.2855	1.4367		1.3270	2.0804	2.2995	3.3421
C8	3.7026	4.2592	4.1395	4.2592	2.2112	2.1822	1.3270		1.0900	1.4287	2.2676
H9	4.7541	5.3154	5.0954	5.3154	3.2781	3.2194	2.0804	1.0900		2.2729	2.7791
C10	2.6454	3.3443	2.8319	3.3443	1.3762	2.2413	2.2995	1.4287	2.2729		1.0858
H11	3.0864	3.8339	2.8655	3.8340	2.2136	3.2943	3.3421	2.2676	2.7791	1.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.617	C1	C5	C10	133.859
H2	C1	H3	108.498	H2	C1	H4	107.419
H2	C1	C5	111.064	H3	C1	H4	108.501
H3	C1	C5	110.198	H4	C1	C5	111.059
C5	O6	N7	109.135	C5	C10	C8	104.044
C5	C10	H11	127.687	O6	C5	C10	109.524
O6	N7	C8	104.227	N7	C8	H9	118.471
N7	C8	C10	113.071	C8	C10	H11	128.269
H9	C8	C10	128.458

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

using model chemistry: BLYP/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	-0.351
2	H	0.132
3	H	0.117
4	H	0.132
5	C	0.371
6	O	-0.337
7	N	-0.178
8	C	0.119
9	H	0.094
10	C	-0.169
11	H	0.072

	x	y	z	Total
	-1.905	2.484	0.000	3.131
CHELPG
AIM
ESP

<r²>	138.451
(<r²>)^1/2	11.767

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

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

States and conformations

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