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	hartrees
Energy at 0K	-285.307062
Energy at 298.15K	-285.313434
Nuclear repulsion energy	219.202012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3327	3198	0.13
2	A	3299	3171	0.35
3	A	3169	3046	10.15
4	A	3131	3010	19.97
5	A	3054	2936	18.15
6	A	1585	1524	28.67
7	A	1512	1453	17.79
8	A	1512	1453	16.62
9	A	1462	1405	18.88
10	A	1447	1391	11.16
11	A	1415	1360	23.52
12	A	1284	1234	1.07
13	A	1135	1091	15.19
14	A	1085	1043	6.92
15	A	1044	1004	18.20
16	A	1030	990	0.99
17	A	981	943	2.12
18	A	915	880	2.44
19	A	908	873	1.63
20	A	838	806	22.13
21	A	813	781	74.94
22	A	664	638	0.02
23	A	650	625	7.24
24	A	583	560	5.36
25	A	332	319	7.83
26	A	270	259	5.88
27	A	120	116	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	2.155	0.033	0.000
H2	2.541	0.549	0.888
H3	2.539	-0.992	-0.002
H4	2.542	0.553	-0.885
C5	-1.508	0.605	-0.000
O6	-1.420	-0.776	0.000
N7	-0.011	-1.143	-0.000
C8	0.652	0.024	-0.000
C9	-0.250	1.152	-0.000
H10	0.018	2.198	-0.000
H11	-2.505	1.017	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0970	1.0939	1.0970	3.7069	3.6657	2.4642	1.5026	2.6524	3.0423	4.7628
H2	1.0970		1.7789	1.7728	4.1455	4.2707	3.1880	2.1521	2.9904	3.1429	5.1453
H3	1.0939	1.7789		1.7789	4.3499	3.9651	2.5540	2.1427	3.5174	4.0656	5.4292
H4	1.0970	1.7728	1.7789		4.1451	4.2717	3.1895	2.1522	2.9889	3.1401	5.1447
C5	3.7069	4.1455	4.3499	4.1451		1.3834	2.3011	2.2364	1.3721	2.2054	1.0795
O6	3.6657	4.2707	3.9651	4.2717	1.3834		1.4568	2.2219	2.2561	3.3032	2.0958
N7	2.4642	3.1880	2.5540	3.1895	2.3011	1.4568		1.3426	2.3079	3.3409	3.2998
C8	1.5026	2.1521	2.1427	2.1522	2.2364	2.2219	1.3426		1.4442	2.2641	3.3098
C9	2.6524	2.9904	3.5174	2.9889	1.3721	2.2561	2.3079	1.4442		1.0789	2.2595
H10	3.0423	3.1429	4.0656	3.1401	2.2054	3.3032	3.3409	2.2641	1.0789		2.7851
H11	4.7628	5.1453	5.4292	5.1447	1.0795	2.0958	3.2998	3.3098	2.2595	2.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.907	C1	C8	C9	128.328
H2	C1	H3	108.568	H2	C1	H4	107.799
H2	C1	C8	110.792	H3	C1	H4	108.571
H3	C1	C8	110.231	H4	C1	C8	110.797
C5	O6	N7	108.204	C5	C9	C8	105.112
C5	C9	H10	127.866	O6	C5	C9	109.921
O6	C5	H11	116.089	O6	N7	C8	104.998
N7	C8	C9	111.765	C8	C9	H10	127.022
C9	C5	H11	133.990

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

using model chemistry: B3LYP/LANL2DZ

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	-0.688
2	H	0.223
3	H	0.241
4	H	0.223
5	C	-0.103
6	O	-0.217
7	N	-0.065
8	C	0.229
9	C	-0.373
10	H	0.263
11	H	0.266

	x	y	z	Total
	1.013	3.627	0.000	3.766
CHELPG
AIM
ESP

	x	y	z
x	9.176	-0.064	0.002
y	-0.064	7.334	-0.001
z	0.002	-0.001	4.020

<r²>	140.855
(<r²>)^1/2	11.868

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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