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	hartrees
Energy at 0K	-285.157426
Energy at 298.15K	-285.163901
HF Energy	-285.157426
Nuclear repulsion energy	225.291547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3162	0.24
2	A	3251	3125	2.69
3	A	3159	3036	5.94
4	A	3119	2998	5.50
5	A	3058	2939	11.02
6	A	1661	1596	41.24
7	A	1543	1483	48.45
8	A	1484	1426	9.03
9	A	1469	1412	8.38
10	A	1409	1355	1.21
11	A	1387	1333	8.33
12	A	1282	1232	23.58
13	A	1220	1172	9.52
14	A	1063	1022	3.38
15	A	1059	1018	3.04
16	A	1034	994	12.02
17	A	1016	976	2.39
18	A	958	921	6.90
19	A	929	893	16.71
20	A	921	885	4.71
21	A	809	778	39.58
22	A	671	645	0.29
23	A	660	635	1.29
24	A	657	632	1.92
25	A	337	324	2.13
26	A	256	246	2.31
27	A	103	99	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.075	0.015	0.001
H2	-2.450	-0.175	1.007
H3	-2.466	0.969	-0.346
H4	-2.438	-0.776	-0.655
C5	-0.615	0.050	-0.002
O6	0.143	-1.068	-0.001
N7	1.426	-0.722	0.001
C8	1.466	0.568	0.001
H9	2.358	1.096	-0.000
C10	0.213	1.099	-0.000
H11	-0.054	2.100	0.001

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0911	1.0876	1.0901	1.4608	2.4681	3.5776	3.5837	4.5627	2.5315	2.9035
H2	1.0911		1.7724	1.7681	2.1067	2.9216	4.0414	4.1108	5.0742	3.1193	3.4541
H3	1.0876	1.7724		1.7729	2.0954	3.3277	4.2574	3.9673	4.8376	2.7040	2.6860
H4	1.0901	1.7681	1.7729		2.1055	2.6781	3.9193	4.1803	5.1896	3.3121	3.7927
C5	1.4608	2.1067	2.0954	2.1055		1.3501	2.1814	2.1440	3.1512	1.3361	2.1257
O6	2.4681	2.9216	3.3277	2.6781	1.3501		1.3289	2.1039	3.0970	2.1679	3.1744
N7	3.5776	4.0414	4.2574	3.9193	2.1814	1.3289		1.2904	2.0434	2.1877	3.1868
C8	3.5837	4.1108	3.9673	4.1803	2.1440	2.1039	1.2904		1.0368	1.3608	2.1586
H9	4.5627	5.0742	4.8376	5.1896	3.1512	3.0970	2.0434	1.0368		2.1448	2.6126
C10	2.5315	3.1193	2.7040	3.3121	1.3361	2.1679	2.1877	1.3608	2.1448		1.0366
H11	2.9035	3.4541	2.6860	3.7927	2.1257	3.1744	3.1868	2.1586	2.6126	1.0366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	122.764	C1	C5	C10	129.622
H2	C1	H3	108.876	H2	C1	H4	108.313
H2	C1	C5	110.448	H3	C1	H4	109.000
H3	C1	C5	109.751	H4	C1	C5	110.411
C5	O6	N7	109.026	C5	C10	C8	105.303
C5	C10	H11	126.790	O6	C5	C10	107.613
O6	N7	C8	106.871	N7	C8	H9	122.440
N7	C8	C10	111.186	C8	C10	H11	127.907
H9	C8	C10	126.374

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.276
2	H	0.118
3	H	0.107
4	H	0.118
5	C	0.185
6	O	-0.102
7	N	-0.082
8	C	-0.069
9	H	0.127
10	C	-0.260
11	H	0.134

	x	y	z	Total
	-1.958	2.493	-0.000	3.170
CHELPG
AIM
ESP

	x	y	z
x	10.142	0.367	-0.000
y	0.367	7.876	0.000
z	-0.000	0.000	5.080

<r²>	134.419
(<r²>)^1/2	11.594

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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