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	hartrees
Energy at 0K	-285.251726
Energy at 298.15K	-285.258112
Nuclear repulsion energy	224.107293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3161	0.51
2	A	3269	3128	4.48
3	A	3170	3033	7.67
4	A	3133	2998	7.23
5	A	3068	2936	13.09
6	A	1665	1593	34.39
7	A	1545	1478	43.82
8	A	1512	1446	9.74
9	A	1499	1434	8.61
10	A	1435	1373	1.13
11	A	1393	1332	7.58
12	A	1284	1229	21.52
13	A	1227	1174	9.29
14	A	1075	1029	4.88
15	A	1068	1022	2.80
16	A	1035	990	12.01
17	A	1017	973	0.63
18	A	954	913	7.44
19	A	926	886	16.13
20	A	904	865	4.69
21	A	803	768	34.57
22	A	667	638	0.36
23	A	651	623	2.80
24	A	646	618	0.72
25	A	334	320	2.22
26	A	252	241	2.12
27	A	93	89	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	2.102	0.015	0.000
H2	2.460	-0.526	-0.884
H3	2.546	1.013	-0.000
H4	2.460	-0.525	0.884
C5	0.620	0.112	-0.000
O6	-0.065	-1.048	-0.000
N7	-1.428	-0.790	-0.000
C8	-1.527	0.517	0.000
H9	-2.513	0.966	0.000
C10	-0.260	1.154	-0.000
H11	-0.039	2.211	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0958	1.0925	1.0958	1.4859	2.4143	3.6214	3.6643	4.7124	2.6226	3.0668
H2	1.0958		1.7764	1.7681	2.1386	2.7259	3.9962	4.2149	5.2664	3.3164	3.8091
H3	1.0925	1.7764		1.7764	2.1267	3.3268	4.3643	4.1033	5.0590	2.8094	2.8483
H4	1.0958	1.7681	1.7764		2.1386	2.7263	3.9965	4.2148	5.2663	3.3161	3.8087
C5	1.4859	2.1386	2.1267	2.1386		1.3471	2.2379	2.1848	3.2471	1.3636	2.1996
O6	2.4143	2.7259	3.3268	2.7263	1.3471		1.3873	2.1416	3.1700	2.2105	3.2590
N7	3.6214	3.9962	4.3643	3.9965	2.2379	1.3873		1.3106	2.0642	2.2679	3.3070
C8	3.6643	4.2149	4.1033	4.2148	2.1848	2.1416	1.3106		1.0833	1.4184	2.2552
H9	4.7124	5.2664	5.0590	5.2663	3.2471	3.1700	2.0642	1.0833		2.2607	2.7698
C10	2.6226	3.3164	2.8094	3.3161	1.3636	2.2105	2.2679	1.4184	2.2607		1.0799
H11	3.0668	3.8091	2.8483	3.8087	2.1996	3.2590	3.3070	2.2552	2.7698	1.0799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.819	C1	C5	C10	133.918
H2	C1	H3	108.533	H2	C1	H4	107.562
H2	C1	C5	110.958	H3	C1	H4	108.532
H3	C1	C5	110.203	H4	C1	C5	110.959
C5	O6	N7	109.841	C5	C10	C8	103.491
C5	C10	H11	127.988	O6	C5	C10	109.263
O6	N7	C8	105.048	N7	C8	H9	118.839
N7	C8	C10	112.357	C8	C10	H11	128.521
H9	C8	C10	128.804

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.592	-0.704
2	H	0.209	0.198
3	H	0.197	0.206
4	H	0.209	0.198
5	C	0.411	0.554
6	O	-0.360	-0.097
7	N	-0.162	-0.381
8	C	0.027	0.258
9	H	0.193	0.102
10	C	-0.312	-0.552
11	H	0.180	0.218

	x	y	z	Total
	1.932	2.573	0.000	3.218
CHELPG
AIM
ESP	1.916	2.553	0.000	3.192

<r²>	135.305
(<r²>)^1/2	11.632

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

using model chemistry: B3PW91/6-31G*

States and conformations

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