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	hartrees
Energy at 0K	-283.642618
Energy at 298.15K	-283.649383
Nuclear repulsion energy	226.547889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3450	3114	0.21
2	A	3416	3083	8.37
3	A	3294	2973	15.00
4	A	3268	2950	13.14
5	A	3202	2890	16.26
6	A	1820	1643	38.13
7	A	1713	1546	86.20
8	A	1615	1458	6.29
9	A	1602	1446	6.07
10	A	1549	1398	4.28
11	A	1509	1362	13.21
12	A	1381	1247	36.02
13	A	1320	1192	12.87
14	A	1168	1055	4.40
15	A	1148	1036	10.47
16	A	1117	1008	11.70
17	A	1103	995	0.33
18	A	1049	947	17.38
19	A	1046	944	2.34
20	A	1007	909	22.20
21	A	890	803	45.26
22	A	712	643	4.11
23	A	705	636	0.91
24	A	698	630	1.53
25	A	359	324	2.71
26	A	277	250	2.51
27	A	130	117	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	2.093	0.011	0.000
H2	2.434	-0.529	-0.877
H3	2.535	0.998	-0.001
H4	2.434	-0.527	0.878
C5	0.607	0.110	-0.000
O6	-0.069	-1.029	-0.000
N7	-1.410	-0.776	0.000
C8	-1.523	0.500	0.000
H9	-2.499	0.942	0.000
C10	-0.251	1.145	-0.000
H11	-0.033	2.191	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0844	1.0819	1.0844	1.4895	2.3994	3.5906	3.6491	4.6861	2.6042	3.0449
H2	1.0844		1.7632	1.7545	2.1247	2.6992	3.9508	4.1815	5.2222	3.2831	3.7747
H3	1.0819	1.7632		1.7632	2.1230	3.3005	4.3259	4.0886	5.0349	2.7902	2.8313
H4	1.0844	1.7545	1.7632		2.1247	2.6997	3.9510	4.1813	5.2219	3.2827	3.7739
C5	1.4895	2.1247	2.1230	2.1247		1.3247	2.2031	2.1654	3.2160	1.3443	2.1768
O6	2.3994	2.6992	3.3005	2.6997	1.3247		1.3649	2.1100	3.1293	2.1815	3.2200
N7	3.5906	3.9508	4.3259	3.9510	2.2031	1.3649		1.2807	2.0341	2.2431	3.2705
C8	3.6491	4.1815	4.0886	4.1813	2.1654	2.1100	1.2807		1.0719	1.4258	2.2536
H9	4.6861	5.2222	5.0349	5.2219	3.2160	3.1293	2.0341	1.0719		2.2573	2.7645
C10	2.6042	3.2831	2.7902	3.2827	1.3443	2.1815	2.2431	1.4258	2.2573		1.0685
H11	3.0449	3.7747	2.8313	3.7739	2.1768	3.2200	3.2705	2.2536	2.7645	1.0685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.874	C1	C5	C10	133.491
H2	C1	H3	108.965	H2	C1	H4	107.993
H2	C1	C5	110.288	H3	C1	H4	108.963
H3	C1	C5	110.293	H4	C1	C5	110.287
C5	O6	N7	109.989	C5	C10	C8	102.794
C5	C10	H11	128.534	O6	C5	C10	109.635
O6	N7	C8	105.751	N7	C8	H9	119.410
N7	C8	C10	111.830	C8	C10	H11	128.672
H9	C8	C10	128.759

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

using model chemistry: HF/6-31G**

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	-0.368	-0.452
2	H	0.157	0.132
3	H	0.141	0.143
4	H	0.157	0.132
5	C	0.432	0.532
6	O	-0.477	-0.142
7	N	-0.149	-0.440
8	C	0.110	0.392
9	H	0.176	0.066
10	C	-0.349	-0.557
11	H	0.168	0.195

	x	y	z	Total
	1.875	2.882	0.000	3.438
CHELPG
AIM
ESP

	x	y	z
x	8.446	-0.519	0.000
y	-0.519	7.002	-0.000
z	0.000	-0.000	3.822

<r²>	133.615
(<r²>)^1/2	11.559

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

using model chemistry: HF/6-31G**

States and conformations

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