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	hartrees
Energy at 0K	-285.043595
Energy at 298.15K	-285.049822
Nuclear repulsion energy	222.148239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3193	0.34
2	A	3170	3151	2.44
3	A	3091	3073	4.67
4	A	3047	3029	5.10
5	A	2980	2962	14.52
6	A	1602	1592	36.37
7	A	1477	1468	34.52
8	A	1411	1402	7.36
9	A	1393	1385	8.19
10	A	1343	1335	0.79
11	A	1325	1318	6.44
12	A	1232	1225	14.80
13	A	1159	1152	11.48
14	A	1016	1010	4.63
15	A	1010	1004	4.03
16	A	988	982	9.13
17	A	957	951	2.09
18	A	906	901	8.80
19	A	860	855	11.70
20	A	859	854	3.98
21	A	771	767	28.83
22	A	649	645	0.23
23	A	630	626	1.93
24	A	622	619	0.87
25	A	324	323	1.90
26	A	243	241	2.22
27	A	79	79	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.113	0.016	-0.000
H2	-2.478	-0.531	0.893
H3	-2.561	1.027	-0.000
H4	-2.478	-0.531	-0.893
C5	-0.627	0.111	-0.000
O6	0.064	-1.061	0.000
N7	1.443	-0.797	-0.000
C8	1.536	0.525	0.000
H9	2.534	0.980	0.000
C10	0.261	1.163	-0.000
H11	0.032	2.232	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1092	1.1052	1.1092	1.4890	2.4290	3.6483	3.6839	4.7460	2.6362	3.0836
H2	1.1092		1.7975	1.7861	2.1530	2.7459	4.0307	4.2452	5.3105	3.3418	3.8379
H3	1.1052	1.7975		1.7975	2.1397	3.3539	4.4000	4.1271	5.0952	2.8249	2.8591
H4	1.1092	1.7861	1.7975		2.1530	2.7457	4.0306	4.2453	5.3106	3.3419	3.8380
C5	1.4890	2.1530	2.1397	2.1530		1.3606	2.2607	2.2020	3.2785	1.3766	2.2209
O6	2.4290	2.7459	3.3539	2.7457	1.3606		1.4048	2.1640	3.2044	2.2328	3.2931
N7	3.6483	4.0307	4.4000	4.0306	2.2607	1.4048		1.3251	2.0846	2.2888	3.3412
C8	3.6839	4.2452	4.1271	4.2453	2.2020	2.1640	1.3251		1.0971	1.4254	2.2744
H9	4.7460	5.3105	5.0952	5.3106	3.2785	3.2044	2.0846	1.0971		2.2807	2.7979
C10	2.6362	3.3418	2.8249	3.3419	1.3766	2.2328	2.2888	1.4254	2.2807		1.0931
H11	3.0836	3.8379	2.8591	3.8380	2.2209	3.2931	3.3412	2.2744	2.7979	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.879	C1	C5	C10	133.801
H2	C1	H3	108.532	H2	C1	H4	107.241
H2	C1	C5	111.081	H3	C1	H4	108.533
H3	C1	C5	110.267	H4	C1	C5	111.081
C5	O6	N7	109.663	C5	C10	C8	103.591
C5	C10	H11	127.751	O6	C5	C10	109.319
O6	N7	C8	104.841	N7	C8	H9	118.463
N7	C8	C10	112.587	C8	C10	H11	128.658
H9	C8	C10	128.951

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

using model chemistry: PBEPBE/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	0.002
2	H	0.068
3	H	0.050
4	H	0.067
5	C	0.095
6	O	-0.140
7	N	-0.114
8	C	0.122
9	H	0.011
10	C	-0.148
11	H	-0.014

	x	y	z	Total
	-1.904	2.261	0.000	2.955
CHELPG
AIM
ESP

	x	y	z
x	10.175	0.448	0.000
y	0.448	7.562	0.000
z	0.000	0.000	4.211

<r²>	137.347
(<r²>)^1/2	11.720

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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