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	hartrees
Energy at 0K	-283.686521
Energy at 298.15K	-283.692893
HF Energy	-283.686521
Nuclear repulsion energy	221.230263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3173	1.27
2	A	3309	3136	1.27
3	A	3196	3029	3.68
4	A	3161	2996	3.48
5	A	3099	2937	4.61
6	A	1653	1567	37.69
7	A	1552	1471	19.81
8	A	1544	1463	12.01
9	A	1485	1407	35.15
10	A	1480	1403	0.29
11	A	1374	1302	8.58
12	A	1256	1190	22.90
13	A	1234	1170	12.72
14	A	1127	1068	13.62
15	A	1075	1019	7.26
16	A	1057	1002	2.33
17	A	986	934	5.72
18	A	956	906	0.85
19	A	950	901	4.96
20	A	875	830	10.48
21	A	865	820	57.09
22	A	671	636	0.87
23	A	662	628	0.49
24	A	624	591	1.85
25	A	329	312	2.74
26	A	250	237	4.27
27	A	70	66	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.123	0.014	0.000
H2	2.470	-0.528	-0.886
H3	2.563	1.013	-0.000
H4	2.470	-0.527	0.886
C5	0.639	0.103	-0.000
O6	-0.072	-1.072	0.000
N7	-1.479	-0.779	-0.000
C8	-1.534	0.546	0.000
H9	-2.496	1.028	0.000
C10	-0.240	1.146	-0.000
H11	-0.003	2.192	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0943	1.0921	1.0943	1.4876	2.4493	3.6889	3.6962	4.7294	2.6209	3.0443
H2	1.0943		1.7795	1.7717	2.1301	2.7467	4.0554	4.2394	5.2789	3.3063	3.7812
H3	1.0921	1.7795		1.7795	2.1288	3.3604	4.4219	4.1238	5.0589	2.8064	2.8238
H4	1.0943	1.7717	1.7795		2.1301	2.7470	4.0556	4.2393	5.2788	3.3061	3.7808
C5	1.4876	2.1301	2.1288	2.1301		1.3734	2.2944	2.2174	3.2680	1.3636	2.1852
O6	2.4493	2.7467	3.3604	2.7470	1.3734		1.4372	2.1806	3.2070	2.2242	3.2648
N7	3.6889	4.0554	4.4219	4.0556	2.2944	1.4372		1.3263	2.0737	2.2895	3.3180
C8	3.6962	4.2394	4.1238	4.2393	2.2174	2.1806	1.3263		1.0758	1.4263	2.2483
H9	4.7294	5.2789	5.0589	5.2788	3.2680	3.2070	2.0737	1.0758		2.2587	2.7512
C10	2.6209	3.3063	2.8064	3.3061	1.3636	2.2242	2.2895	1.4263	2.2587		1.0728
H11	3.0443	3.7812	2.8238	3.7808	2.1852	3.2648	3.3180	2.2483	2.7512	1.0728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.706	C1	C5	C10	133.583
H2	C1	H3	108.955	H2	C1	H4	108.102
H2	C1	C5	110.251	H3	C1	H4	108.955
H3	C1	C5	110.277	H4	C1	C5	110.252
C5	O6	N7	109.414	C5	C10	C8	105.248
C5	C10	H11	127.096	O6	C5	C10	108.711
O6	N7	C8	104.123	N7	C8	H9	119.009
N7	C8	C10	112.505	C8	C10	H11	127.657
H9	C8	C10	128.486

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

using model chemistry: wB97X-D/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
1	C	-0.680
2	H	0.259
3	H	0.238
4	H	0.259
5	C	0.390
6	O	-0.398
7	N	-0.222
8	C	0.042
9	H	0.268
10	C	-0.384
11	H	0.230

	x	y	z	Total
	1.975	2.923	-0.001	3.527
CHELPG
AIM
ESP

	x	y	z
x	8.653	-0.457	0.000
y	-0.457	6.645	-0.001
z	0.000	-0.001	3.151

<r²>	137.958
(<r²>)^1/2	11.746

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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