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	hartrees
Energy at 0K	-283.663713
Energy at 298.15K	-283.670489
Nuclear repulsion energy	226.936958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3433	3109	0.36
2	A	3395	3074	8.24
3	A	3278	2968	14.01
4	A	3249	2942	12.22
5	A	3186	2885	15.75
6	A	1807	1637	38.99
7	A	1700	1539	84.82
8	A	1605	1454	6.84
9	A	1593	1442	5.65
10	A	1537	1392	4.38
11	A	1500	1358	12.92
12	A	1373	1243	35.44
13	A	1310	1186	13.26
14	A	1164	1054	3.58
15	A	1144	1036	11.91
16	A	1110	1005	11.24
17	A	1096	993	0.06
18	A	1048	949	13.73
19	A	1048	949	2.15
20	A	1006	911	22.93
21	A	883	800	39.41
22	A	715	647	3.12
23	A	703	636	0.84
24	A	701	635	2.60
25	A	358	324	2.25
26	A	278	252	2.12
27	A	132	120	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.089	0.011	-0.000
H2	2.432	-0.528	-0.877
H3	2.530	0.999	-0.000
H4	2.432	-0.527	0.878
C5	0.604	0.108	-0.000
O6	-0.070	-1.028	0.000
N7	-1.406	-0.773	0.000
C8	-1.522	0.499	-0.000
H9	-2.498	0.940	-0.000
C10	-0.249	1.144	-0.000
H11	-0.028	2.188	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0849	1.0823	1.0849	1.4890	2.3963	3.5823	3.6439	4.6810	2.5986	3.0368
H2	1.0849		1.7639	1.7547	2.1251	2.6979	3.9444	4.1778	5.2184	3.2790	3.7677
H3	1.0823	1.7639		1.7639	2.1224	3.2968	4.3165	4.0820	5.0285	2.7827	2.8201
H4	1.0849	1.7547	1.7639		2.1251	2.6981	3.9445	4.1778	5.2183	3.2788	3.7672
C5	1.4890	2.1251	2.1224	2.1251		1.3206	2.1943	2.1609	3.2117	1.3417	2.1738
O6	2.3963	2.6979	3.2968	2.6981	1.3206		1.3601	2.1071	3.1257	2.1791	3.2163
N7	3.5823	3.9444	4.3165	3.9445	2.1943	1.3601		1.2779	2.0319	2.2390	3.2664
C8	3.6439	4.1778	4.0820	4.1778	2.1609	2.1071	1.2779		1.0716	1.4262	2.2546
H9	4.6810	5.2184	5.0285	5.2183	3.2117	3.1257	2.0319	1.0716		2.2585	2.7682
C10	2.5986	3.2790	2.7827	3.2788	1.3417	2.1791	2.2390	1.4262	2.2585		1.0676
H11	3.0368	3.7677	2.8201	3.7672	2.1738	3.2163	3.2664	2.2546	2.7682	1.0676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.930	C1	C5	C10	133.204
H2	C1	H3	108.968	H2	C1	H4	107.941
H2	C1	C5	110.322	H3	C1	H4	108.967
H3	C1	C5	110.267	H4	C1	C5	110.323
C5	O6	N7	109.872	C5	C10	C8	102.605
C5	C10	H11	128.557	O6	C5	C10	109.867
O6	N7	C8	105.985	N7	C8	H9	119.462
N7	C8	C10	111.671	C8	C10	H11	128.838
H9	C8	C10	128.867

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

using model chemistry: HF/6-31G(2df,p)

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	-0.483
2	H	0.172
3	H	0.162
4	H	0.172
5	C	0.454
6	O	-0.387
7	N	-0.043
8	C	-0.000
9	H	0.176
10	C	-0.392
11	H	0.170

	x	y	z	Total
	1.841	2.743	-0.000	3.304
CHELPG
AIM
ESP

	x	y	z
x	8.730	-0.474	0.000
y	-0.474	7.112	-0.000
z	0.000	-0.000	4.249

<r²>	133.090
(<r²>)^1/2	11.536

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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