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	hartrees
Energy at 0K	-281.732375
Energy at 298.15K	-281.738417
Nuclear repulsion energy	217.182448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3146	16.79
2	A	3486	3111	0.27
3	A	3479	3105	21.21
4	A	3458	3086	0.02
5	A	3306	2951	0.13
6	A	1680	1499	8.93
7	A	1659	1480	5.95
8	A	1646	1469	11.76
9	A	1567	1398	6.09
10	A	1542	1376	12.08
11	A	1448	1292	11.98
12	A	1348	1203	0.44
13	A	1193	1064	4.35
14	A	1142	1019	4.81
15	A	1121	1000	1.39
16	A	1083	967	7.98
17	A	1043	931	3.77
18	A	1014	905	1.62
19	A	917	818	2.17
20	A	902	805	0.35
21	A	799	713	22.32
22	A	665	593	3.61
23	A	645	575	0.76
24	A	576	514	0.11
25	A	325	290	3.27
26	A	269	240	2.77
27	A	113	101	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.181	0.023	0.000
H2	2.572	0.538	0.893
H3	2.548	-1.015	-0.000
H4	2.572	0.539	-0.893
C5	-1.502	0.622	0.000
O6	-1.439	-0.780	-0.000
N7	-0.038	-1.162	-0.000
C8	0.653	0.029	-0.000
C9	-0.240	1.164	0.000
H10	0.035	2.221	0.000
H11	-2.508	1.065	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1029	1.1006	1.1029	3.7317	3.7080	2.5153	1.5285	2.6766	3.0723	4.8032
H2	1.1029		1.7923	1.7861	4.1713	4.3152	3.2401	2.1772	3.0156	3.1723	5.1841
H3	1.1006	1.7923		1.7923	4.3684	3.9939	2.5898	2.1637	3.5384	4.0973	5.4667
H4	1.1029	1.7861	1.7923		4.1713	4.3153	3.2404	2.1772	3.0154	3.1719	5.1840
C5	3.7317	4.1713	4.3684	4.1713		1.4033	2.3085	2.2350	1.3737	2.2182	1.0986
O6	3.7080	4.3152	3.9939	4.3153	1.4033		1.4527	2.2424	2.2839	3.3435	2.1315
N7	2.5153	3.2401	2.5898	3.2404	2.3085	1.4527		1.3765	2.3352	3.3844	3.3257
C8	1.5285	2.1772	2.1637	2.1772	2.2350	2.2424	1.3765		1.4443	2.2779	3.3258
C9	2.6766	3.0156	3.5384	3.0154	1.3737	2.2839	2.3352	1.4443		1.0923	2.2701
H10	3.0723	3.1723	4.0973	3.1719	2.2182	3.3435	3.3844	2.2779	1.0923		2.7937
H11	4.8032	5.1841	5.4667	5.1840	1.0986	2.1315	3.3257	3.3258	2.2701	2.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.871	C1	C8	C9	128.392
H2	C1	H3	108.857	H2	C1	H4	108.136
H2	C1	C8	110.623	H3	C1	H4	108.858
H3	C1	C8	109.695	H4	C1	C8	110.623
C5	O6	N7	107.848	C5	C9	C8	104.931
C5	C9	H10	127.818	O6	C5	C9	110.660
O6	C5	H11	116.316	O6	N7	C8	104.824
N7	C8	C9	111.737	C8	C9	H10	127.251
C9	C5	H11	133.024

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

using model chemistry: B3LYP/STO-3G

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	-0.224
2	H	0.090
3	H	0.098
4	H	0.090
5	C	0.008
6	O	-0.068
7	N	-0.126
8	C	0.055
9	C	-0.124
10	H	0.095
11	H	0.106

	x	y	z	Total
	0.323	2.324	0.000	2.346
CHELPG
AIM
ESP

	x	y	z
x	6.101	-0.160	0.000
y	-0.160	4.482	0.000
z	0.000	0.000	1.602

<r²>	141.418
(<r²>)^1/2	11.892

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

using model chemistry: B3LYP/STO-3G

States and conformations

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