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	hartrees
Energy at 0K	-283.829897
Energy at 298.15K	-283.836285
Nuclear repulsion energy	224.240125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3168	0.54
2	A	3204	3145	0.28
3	A	3107	3049	1.13
4	A	3073	3016	4.10
5	A	2999	2943	7.93
6	A	1606	1576	27.45
7	A	1495	1467	6.97
8	A	1476	1448	30.97
9	A	1423	1396	10.62
10	A	1410	1383	20.66
11	A	1350	1324	4.66
12	A	1273	1249	0.20
13	A	1156	1134	11.76
14	A	1053	1034	11.85
15	A	1018	999	3.51
16	A	1017	998	5.64
17	A	979	961	14.04
18	A	947	929	0.27
19	A	903	886	13.32
20	A	825	810	0.05
21	A	756	742	40.73
22	A	667	654	3.67
23	A	656	644	0.00
24	A	618	606	3.43
25	A	326	320	7.04
26	A	269	264	5.47
27	A	134	132	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.111	0.022	0.000
H2	2.517	0.534	0.888
H3	2.471	-1.017	0.000
H4	2.517	0.534	-0.888
C5	-1.480	0.567	0.000
O6	-1.362	-0.765	0.000
N7	-0.029	-1.102	-0.000
C8	0.634	0.036	0.000
C9	-0.251	1.144	-0.000
H10	-0.004	2.204	-0.000
H11	-2.498	0.956	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1025	1.1000	1.1025	3.6321	3.5613	2.4177	1.4773	2.6151	3.0388	4.7029
H2	1.1025		1.7883	1.7767	4.0942	4.1859	3.1542	2.1405	2.9702	3.1516	5.1103
H3	1.1000	1.7883		1.7883	4.2566	3.8411	2.5015	2.1177	3.4758	4.0623	5.3464
H4	1.1025	1.7767	1.7883		4.0942	4.1858	3.1539	2.1405	2.9701	3.1514	5.1104
C5	3.6321	4.0942	4.2566	4.0942		1.3376	2.2116	2.1794	1.3576	2.2040	1.0899
O6	3.5613	4.1859	3.8411	4.1858	1.3376		1.3748	2.1508	2.2092	3.2651	2.0622
N7	2.4177	3.1542	2.5015	3.1539	2.2116	1.3748		1.3176	2.2575	3.3064	3.2142
C8	1.4773	2.1405	2.1177	2.1405	2.1794	2.1508	1.3176		1.4180	2.2597	3.2642
C9	2.6151	2.9702	3.4758	2.9701	1.3576	2.2092	2.2575	1.4180		1.0882	2.2550
H10	3.0388	3.1516	4.0623	3.1514	2.2040	3.2651	3.3064	2.2597	1.0882		2.7891
H11	4.7029	5.1103	5.3464	5.1104	1.0899	2.0622	3.2142	3.2642	2.2550	2.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.668	C1	C8	C9	129.163
H2	C1	H3	108.566	H2	C1	H4	107.362
H2	C1	C8	111.309	H3	C1	H4	108.566
H3	C1	C8	109.635	H4	C1	C8	111.307
C5	O6	N7	109.245	C5	C9	C8	103.458
C5	C9	H10	128.278	O6	C5	C9	110.102
O6	C5	H11	115.941	O6	N7	C8	106.026
N7	C8	C9	111.169	C8	C9	H10	128.264
C9	C5	H11	133.956

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: LSDA/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
1	C	-0.498
2	H	0.167
3	H	0.176
4	H	0.167
5	C	0.121
6	O	-0.268
7	N	-0.209
8	C	0.263
9	C	-0.209
10	H	0.133
11	H	0.158

	x	y	z	Total
	0.471	2.814	0.001	2.853
CHELPG
AIM
ESP

	x	y	z
x	9.401	-0.190	-0.000
y	-0.190	7.324	0.000
z	-0.000	0.000	3.983

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5NO (3-Methylisoxazole)

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

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)