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	hartrees
Energy at 0K	-51.354805
Energy at 298.15K	-51.361106
Nuclear repulsion energy	114.679264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3180	1.02
2	A	3231	3148	3.99
3	A	3115	3035	17.16
4	A	3083	3005	16.03
5	A	3008	2931	20.46
6	A	1605	1564	38.31
7	A	1506	1468	16.28
8	A	1496	1458	12.10
9	A	1460	1423	35.15
10	A	1440	1404	0.16
11	A	1329	1295	6.63
12	A	1219	1188	24.83
13	A	1198	1168	14.68
14	A	1082	1055	4.74
15	A	1052	1025	6.69
16	A	1018	992	1.55
17	A	949	925	7.44
18	A	908	885	6.62
19	A	903	879	4.43
20	A	830	809	57.29
21	A	824	803	15.34
22	A	640	624	0.40
23	A	625	609	1.05
24	A	591	576	0.76
25	A	323	315	2.97
26	A	241	235	3.29
27	A	94	92	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.113	0.035	0.000
H2	2.473	-0.504	-0.885
H3	2.547	1.039	-0.000
H4	2.473	-0.504	0.886
C5	0.612	0.120	-0.000
O6	-0.085	-1.092	-0.000
N7	-1.529	-0.813	0.000
C8	-1.596	0.528	0.000
H9	-2.574	0.993	0.000
C10	-0.299	1.161	-0.000
H11	-0.086	2.219	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0972	1.0945	1.0972	1.5036	2.4696	3.7390	3.7419	4.7841	2.6620	3.0994
H2	1.0972		1.7810	1.7711	2.1530	2.7692	4.1095	4.2901	5.3382	3.3525	3.8401
H3	1.0945	1.7810		1.7810	2.1427	3.3866	4.4770	4.1747	5.1215	2.8487	2.8850
H4	1.0972	1.7711	1.7810		2.1531	2.7694	4.1096	4.2901	5.3381	3.3524	3.8399
C5	1.5036	2.1530	2.1427	2.1531		1.3977	2.3349	2.2455	3.3036	1.3836	2.2125
O6	2.4696	2.7692	3.3866	2.7694	1.3977		1.4706	2.2161	3.2476	2.2636	3.3115
N7	3.7390	4.1095	4.4770	4.1096	2.3349	1.4706		1.3434	2.0873	2.3261	3.3584
C8	3.7419	4.2901	4.1747	4.2901	2.2455	2.2161	1.3434		1.0828	1.4434	2.2675
H9	4.7841	5.3382	5.1215	5.3381	3.3036	3.2476	2.0873	1.0828		2.2814	2.7742
C10	2.6620	3.3525	2.8487	3.3524	1.3836	2.2636	2.3261	1.4434	2.2814		1.0794
H11	3.0994	3.8401	2.8850	3.8399	2.2125	3.3115	3.3584	2.2675	2.7742	1.0794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.645	C1	C5	C10	134.408
H2	C1	H3	108.711	H2	C1	H4	107.631
H2	C1	C5	110.790	H3	C1	H4	108.711
H3	C1	C5	110.129	H4	C1	C5	110.791
C5	O6	N7	108.954	C5	C10	C8	105.163
C5	C10	H11	127.432	O6	C5	C10	108.948
O6	N7	C8	103.819	N7	C8	H9	118.311
N7	C8	C10	113.117	C8	C10	H11	127.404
H9	C8	C10	128.573

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

using model chemistry: B3LYP/CEP-121G

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	-0.630
2	H	0.188
3	H	0.176
4	H	0.188
5	C	0.160
6	O	-0.197
7	N	0.095
8	C	-0.357
9	H	0.189
10	C	-0.022
11	H	0.208

	x	y	z	Total
	2.029	3.323	0.000	3.894
CHELPG
AIM
ESP

	x	y	z
x	10.179	-0.416	0.004
y	-0.416	7.934	0.001
z	0.004	0.001	4.668

<r²>	114.944
(<r²>)^1/2	10.721

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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