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	hartrees
Energy at 0K	-285.281185
Energy at 298.15K	-285.287382
Nuclear repulsion energy	220.857917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3194	0.88
2	A	3147	3152	4.05
3	A	3058	3063	8.52
4	A	2960	2965	18.44
5	A	1578	1581	31.78
6	A	1451	1453	34.63
7	A	1419	1421	7.90
8	A	1358	1360	0.91
9	A	1312	1314	5.39
10	A	1205	1207	15.64
11	A	1158	1160	9.70
12	A	1012	1013	4.56
13	A	982	984	7.54
14	A	951	953	1.77
15	A	897	899	10.96
16	A	801	802	11.23
17	A	637	638	0.26
18	A	323	324	1.76
19	A	3013	3018	9.52
20	A	1405	1407	6.64
21	A	1021	1022	3.13
22	A	862	864	3.41
23	A	771	772	25.30
24	A	626	627	1.67
25	A	610	611	1.29
26	A	240	240	1.86
27	A	87	87	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	2.126	0.017	0.000
H2	2.492	-0.531	-0.893
H3	2.574	1.028	-0.000
H4	2.492	-0.531	0.893
C5	0.631	0.110	-0.000
O6	-0.061	-1.070	-0.000
N7	-1.465	-0.795	0.000
C8	-1.542	0.531	0.000
H9	-2.536	0.995	0.000
C10	-0.258	1.164	-0.000
H11	-0.028	2.232	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1096	1.1056	1.1096	1.4983	2.4424	3.6817	3.7044	4.7639	2.6461	3.0903
H2	1.1096		1.7984	1.7862	2.1611	2.7572	4.0645	4.2658	5.3296	3.3515	3.8450
H3	1.1056	1.7984		1.7984	2.1493	3.3681	4.4312	4.1464	5.1105	2.8357	2.8678
H4	1.1096	1.7862	1.7984		2.1611	2.7575	4.0646	4.2657	5.3294	3.3514	3.8447
C5	1.4983	2.1611	2.1493	2.1611		1.3677	2.2826	2.2135	3.2884	1.3792	2.2225
O6	2.4424	2.7572	3.3681	2.7575	1.3677		1.4308	2.1812	3.2236	2.2430	3.3025
N7	3.6817	4.0645	4.4312	4.0646	2.2826	1.4308		1.3277	2.0857	2.3007	3.3506
C8	3.7044	4.2658	4.1464	4.2657	2.2135	2.1812	1.3277		1.0969	1.4318	2.2776
H9	4.7639	5.3296	5.1105	5.3294	3.2884	3.2236	2.0857	1.0969		2.2842	2.7965
C10	2.6461	3.3515	2.8357	3.3514	1.3792	2.2430	2.3007	1.4318	2.2842		1.0926
H11	3.0903	3.8450	2.8678	3.8447	2.2225	3.3025	3.3506	2.2776	2.7965	1.0926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.826	C1	C5	C10	133.691
H2	C1	H3	108.547	H2	C1	H4	107.199
H2	C1	C5	111.046	H3	C1	H4	108.547
H3	C1	C5	110.345	H4	C1	C5	111.047
C5	O6	N7	109.282	C5	C10	C8	103.882
C5	C10	H11	127.716	O6	C5	C10	109.483
O6	N7	C8	104.442	N7	C8	H9	118.377
N7	C8	C10	112.911	C8	C10	H11	128.402
H9	C8	C10	128.712

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

using model chemistry: BLYP/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	0.071
2	H	0.041
3	H	0.024
4	H	0.041
5	C	0.095
6	O	-0.148
7	N	-0.098
8	C	0.131
9	H	-0.018
10	C	-0.095
11	H	-0.045

	x	y	z	Total
	1.850	2.292	0.000	2.945
CHELPG
AIM
ESP

	x	y	z
x	10.346	-0.469	0.005
y	-0.469	7.608	0.005
z	0.005	0.005	4.200

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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