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	hartrees
Energy at 0K	-283.854559
Energy at 298.15K	-283.860858
Nuclear repulsion energy	224.500609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3181	1.26
2	A	3177	3142	0.13
3	A	3099	3064	1.52
4	A	3057	3022	1.29
5	A	2983	2950	6.98
6	A	1629	1611	45.97
7	A	1506	1489	36.64
8	A	1397	1381	6.81
9	A	1372	1356	10.58
10	A	1342	1327	6.10
11	A	1328	1313	6.62
12	A	1261	1247	16.53
13	A	1162	1149	12.55
14	A	1020	1009	1.34
15	A	1004	993	9.66
16	A	995	984	3.61
17	A	982	971	13.00
18	A	925	915	1.67
19	A	900	890	12.97
20	A	855	846	6.16
21	A	757	748	42.14
22	A	665	657	0.20
23	A	644	636	2.52
24	A	636	629	0.14
25	A	325	322	2.35
26	A	246	244	2.55
27	A	87	86	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	2.089	0.017	0.000
H2	2.453	-0.528	-0.893
H3	2.531	1.029	-0.000
H4	2.453	-0.527	0.893
C5	0.622	0.112	-0.000
O6	-0.062	-1.046	0.000
N7	-1.415	-0.795	-0.000
C8	-1.525	0.514	-0.000
H9	-2.528	0.958	-0.000
C10	-0.264	1.152	-0.000
H11	-0.039	2.221	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1074	1.1035	1.1074	1.4696	2.3992	3.5974	3.6486	4.7121	2.6128	3.0635
H2	1.1074		1.7953	1.7857	2.1346	2.7185	3.9792	4.2086	5.2743	3.3172	3.8162
H3	1.1035	1.7953		1.7953	2.1177	3.3205	4.3475	4.0892	5.0601	2.7985	2.8335
H4	1.1074	1.7857	1.7953		2.1347	2.7189	3.9795	4.2086	5.2742	3.3169	3.8157
C5	1.4696	2.1346	2.1177	2.1347		1.3442	2.2303	2.1854	3.2624	1.3674	2.2111
O6	2.3992	2.7185	3.3205	2.7189	1.3442		1.3767	2.1392	3.1776	2.2071	3.2670
N7	3.5974	3.9792	4.3475	3.9795	2.2303	1.3767		1.3139	2.0761	2.2618	3.3155
C8	3.6486	4.2086	4.0892	4.2086	2.1854	2.1392	1.3139		1.0964	1.4132	2.2636
H9	4.7121	5.2743	5.0601	5.2742	3.2624	3.1776	2.0761	1.0964		2.2722	2.7918
C10	2.6128	3.3172	2.7985	3.3169	1.3674	2.2071	2.2618	1.4132	2.2722		1.0927
H11	3.0635	3.8162	2.8335	3.8157	2.2111	3.2670	3.3155	2.2636	2.7918	1.0927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.929	C1	C5	C10	134.105
H2	C1	H3	108.584	H2	C1	H4	107.466
H2	C1	C5	111.079	H3	C1	H4	108.583
H3	C1	C5	109.957	H4	C1	C5	111.080
C5	O6	N7	110.105	C5	C10	C8	103.608
C5	C10	H11	127.649	O6	C5	C10	108.966
O6	N7	C8	105.299	N7	C8	H9	118.657
N7	C8	C10	112.022	C8	C10	H11	128.743
H9	C8	C10	129.321

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.580
2	H	-0.074
3	H	-0.140
4	H	-0.074
5	C	-0.122
6	O	-0.426
7	N	-0.198
8	C	0.229
9	H	-0.366
10	C	1.120
11	H	-0.529

	x	y	z	Total
	2.090	2.580	0.000	3.321
CHELPG
AIM
ESP

	x	y	z
x	11.378	-0.234	0.001
y	-0.234	8.818	0.001
z	0.001	0.001	6.122

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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