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	hartrees
Energy at 0K	-282.040635
Energy at 298.15K	-282.047357
Nuclear repulsion energy	223.248828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3147	0.75
2	A	3446	3110	3.26
3	A	3300	2979	7.87
4	A	3269	2950	5.71
5	A	3215	2902	6.79
6	A	1769	1596	44.48
7	A	1652	1491	15.01
8	A	1646	1486	8.47
9	A	1625	1467	41.76
10	A	1588	1433	6.18
11	A	1471	1328	8.31
12	A	1352	1221	22.06
13	A	1293	1167	20.41
14	A	1220	1101	16.37
15	A	1137	1026	1.31
16	A	1111	1003	13.91
17	A	1088	982	0.30
18	A	1045	943	12.36
19	A	1018	919	6.12
20	A	972	878	61.03
21	A	947	855	21.59
22	A	724	654	2.78
23	A	688	621	1.12
24	A	667	602	1.04
25	A	345	312	3.41
26	A	273	247	4.65
27	A	127	114	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	2.114	0.011	0.000
H2	2.451	-0.530	-0.876
H3	2.553	0.999	-0.000
H4	2.451	-0.529	0.876
C5	0.629	0.102	-0.000
O6	-0.070	-1.066	0.000
N7	-1.481	-0.759	-0.000
C8	-1.525	0.533	0.000
H9	-2.471	1.024	0.000
C10	-0.227	1.137	-0.000
H11	0.002	2.175	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0835	1.0805	1.0835	1.4881	2.4350	3.6769	3.6764	4.6951	2.5971	3.0234
H2	1.0835		1.7644	1.7523	2.1187	2.7223	4.0356	4.2084	5.2353	3.2736	3.7525
H3	1.0805	1.7644		1.7644	2.1231	3.3380	4.4008	4.1051	5.0240	2.7832	2.8095
H4	1.0835	1.7523	1.7644		2.1187	2.7223	4.0356	4.2081	5.2350	3.2733	3.7522
C5	1.4881	2.1187	2.1231	2.1187		1.3610	2.2789	2.1965	3.2334	1.3424	2.1651
O6	2.4350	2.7223	3.3380	2.7223	1.3610		1.4447	2.1619	3.1832	2.2085	3.2414
N7	3.6769	4.0356	4.4008	4.0356	2.2789	1.4447		1.2920	2.0389	2.2735	3.2870
C8	3.6764	4.2084	4.1051	4.2081	2.1965	2.1619	1.2920		1.0654	1.4326	2.2424
H9	4.6951	5.2353	5.0240	5.2350	3.2334	3.1832	2.0389	1.0654		2.2470	2.7270
C10	2.5971	3.2736	2.7832	3.2733	1.3424	2.2085	2.2735	1.4326	2.2470		1.0624
H11	3.0234	3.7525	2.8095	3.7522	2.1651	3.2414	3.2870	2.2424	2.7270	1.0624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.370	C1	C5	C10	133.070
H2	C1	H3	109.239	H2	C1	H4	107.922
H2	C1	C5	109.956	H3	C1	H4	109.239
H3	C1	C5	110.489	H4	C1	C5	109.950
C5	O6	N7	108.594	C5	C10	C8	104.613
C5	C10	H11	128.021	O6	C5	C10	109.559
O6	N7	C8	104.226	N7	C8	H9	119.422
N7	C8	C10	113.008	C8	C10	H11	127.366
H9	C8	C10	127.569

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.638	-0.589
2	H	0.256	0.171
3	H	0.232	0.182
4	H	0.256	0.171
5	C	0.487	0.639
6	O	-0.535	-0.241
7	N	-0.231	-0.416
8	C	0.113	0.447
9	H	0.287	0.069
10	C	-0.481	-0.662
11	H	0.254	0.229

	x	y	z	Total
	1.914	3.343	0.000	3.852
CHELPG	1.872	3.295	0.000	3.790
AIM
ESP

	x	y	z
x	8.101	-0.578	-0.000
y	-0.578	6.521	0.000
z	-0.000	0.000	3.035

<r²>	136.766
(<r²>)^1/2	11.695

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

using model chemistry: HF/3-21G*

States and conformations

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