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	hartrees
Energy at 0K	-285.285793
Energy at 298.15K	-285.292030
Nuclear repulsion energy	220.279322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3187	0.92
2	A	3185	3168	0.26
3	A	3065	3048	7.31
4	A	3025	3009	12.57
5	A	2972	2956	19.43
6	A	1545	1537	25.88
7	A	1457	1449	13.52
8	A	1452	1444	8.96
9	A	1416	1408	8.32
10	A	1391	1383	28.07
11	A	1371	1364	7.00
12	A	1247	1240	1.92
13	A	1101	1095	16.43
14	A	1042	1037	14.14
15	A	1033	1028	1.48
16	A	997	992	1.98
17	A	948	943	0.92
18	A	885	881	0.90
19	A	821	816	0.21
20	A	801	797	21.79
21	A	750	747	52.81
22	A	634	631	0.09
23	A	630	626	6.50
24	A	578	575	3.84
25	A	327	325	6.78
26	A	261	259	5.26
27	A	118	118	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.153	0.028	0.000
H2	-2.545	0.550	-0.888
H3	-2.532	-1.004	-0.003
H4	-2.545	0.544	0.892
C5	1.500	0.588	0.000
O6	1.409	-0.772	0.000
N7	0.016	-1.128	-0.000
C8	-0.645	0.027	-0.000
C9	0.252	1.154	-0.000
H10	-0.002	2.211	-0.000
H11	2.510	0.992	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1025	1.0992	1.1025	3.6958	3.6503	2.4572	1.5081	2.6557	3.0647	4.7614
H2	1.1025		1.7883	1.7801	4.1416	4.2623	3.1875	2.1616	2.9961	3.1645	5.1510
H3	1.0992	1.7883		1.7882	4.3353	3.9481	2.5508	2.1509	3.5228	4.0911	5.4229
H4	1.1025	1.7801	1.7882		4.1423	4.2611	3.1853	2.1616	2.9983	3.1685	5.1520
C5	3.6958	4.1416	4.3353	4.1423		1.3621	2.2692	2.2170	1.3706	2.2114	1.0876
O6	3.6503	4.2623	3.9481	4.2611	1.3621		1.4385	2.2035	2.2461	3.2989	2.0793
N7	2.4572	3.1875	2.5508	3.1853	2.2692	1.4385		1.3308	2.2945	3.3390	3.2741
C8	1.5081	2.1616	2.1509	2.1616	2.2170	2.2035	1.3308		1.4401	2.2761	3.2988
C9	2.6557	2.9961	3.5228	2.9983	1.3706	2.2461	2.2945	1.4401		1.0868	2.2633
H10	3.0647	3.1645	4.0911	3.1685	2.2114	3.2989	3.3390	2.2761	1.0868		2.7912
H11	4.7614	5.1510	5.4229	5.1520	1.0876	2.0793	3.2741	3.2988	2.2633	2.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.753	C1	C8	C9	128.506
H2	C1	H3	108.631	H2	C1	H4	107.666
H2	C1	C8	110.829	H3	C1	H4	108.624
H3	C1	C8	110.182	H4	C1	C8	110.827
C5	O6	N7	108.210	C5	C9	C8	104.115
C5	C9	H10	127.917	O6	C5	C9	110.561
O6	C5	H11	115.706	O6	N7	C8	105.374
N7	C8	C9	111.741	C8	C9	H10	127.968
C9	C5	H11	133.733

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

using model chemistry: BLYP/6-31+G**

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	-0.790
2	H	0.166
3	H	0.177
4	H	0.166
5	C	-0.076
6	O	-0.021
7	N	-0.298
8	C	0.276
9	C	0.135
10	H	0.123
11	H	0.142

	x	y	z	Total
	-0.705	3.088	0.000	3.168
CHELPG
AIM
ESP

<r²>	140.388
(<r²>)^1/2	11.849

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

using model chemistry: BLYP/6-31+G**

States and conformations

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