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	hartrees
Energy at 0K	-283.731929
Energy at 298.15K	-283.738720
Nuclear repulsion energy	227.180675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3420	3108	0.28
2	A	3385	3075	5.95
3	A	3263	2964	14.33
4	A	3234	2938	11.40
5	A	3177	2887	15.13
6	A	1792	1629	42.52
7	A	1693	1538	96.98
8	A	1606	1459	8.33
9	A	1594	1448	7.19
10	A	1538	1397	4.68
11	A	1496	1360	12.70
12	A	1373	1247	38.98
13	A	1310	1191	14.06
14	A	1163	1057	2.18
15	A	1142	1038	12.35
16	A	1109	1007	11.74
17	A	1095	995	0.14
18	A	1049	953	4.10
19	A	1048	952	14.98
20	A	1007	915	22.02
21	A	878	798	51.98
22	A	711	646	0.83
23	A	701	637	0.66
24	A	699	635	2.58
25	A	361	328	2.71
26	A	276	251	2.75
27	A	136	124	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	2.088	0.011	-0.000
H2	2.429	-0.526	-0.876
H3	2.527	0.998	-0.000
H4	2.430	-0.525	0.876
C5	0.604	0.107	-0.000
O6	-0.069	-1.026	0.000
N7	-1.405	-0.772	0.000
C8	-1.521	0.498	-0.000
H9	-2.497	0.937	-0.000
C10	-0.250	1.142	0.000
H11	-0.029	2.185	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0828	1.0801	1.0828	1.4872	2.3940	3.5797	3.6425	4.6780	2.5973	3.0345
H2	1.0828		1.7605	1.7524	2.1213	2.6947	3.9406	4.1744	5.2134	3.2754	3.7631
H3	1.0801	1.7605		1.7605	2.1191	3.2922	4.3118	4.0793	5.0244	2.7807	2.8181
H4	1.0828	1.7524	1.7605		2.1213	2.6950	3.9407	4.1744	5.2134	3.2752	3.7627
C5	1.4872	2.1213	2.1191	2.1213		1.3183	2.1929	2.1613	3.2106	1.3416	2.1720
O6	2.3940	2.6947	3.2922	2.6950	1.3183		1.3591	2.1049	3.1224	2.1752	3.2111
N7	3.5797	3.9406	4.3118	3.9407	2.1929	1.3591		1.2756	2.0291	2.2353	3.2614
C8	3.6425	4.1744	4.0793	4.1744	2.1613	2.1049	1.2756		1.0701	1.4251	2.2523
H9	4.6780	5.2134	5.0244	5.2134	3.2106	3.1224	2.0291	1.0701		2.2563	2.7652
C10	2.5973	3.2754	2.7807	3.2752	1.3416	2.1752	2.2353	1.4251	2.2563		1.0663
H11	3.0345	3.7631	2.8181	3.7627	2.1720	3.2111	3.2614	2.2523	2.7652	1.0663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.026	C1	C5	C10	133.253
H2	C1	H3	108.977	H2	C1	H4	108.041
H2	C1	C5	110.269	H3	C1	H4	108.976
H3	C1	C5	110.260	H4	C1	C5	110.269
C5	O6	N7	109.971	C5	C10	C8	102.694
C5	C10	H11	128.491	O6	C5	C10	109.721
O6	N7	C8	106.016	N7	C8	H9	119.520
N7	C8	C10	111.598	C8	C10	H11	128.815
H9	C8	C10	128.882

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.105
2	H	0.145
3	H	0.131
4	H	0.145
5	C	0.742
6	O	-0.720
7	N	-0.611
8	C	0.317
9	H	0.168
10	C	-0.356
11	H	0.145

	x	y	z	Total
	1.939	2.796	-0.001	3.403
CHELPG
AIM
ESP

	x	y	z
x	9.621	-0.361	0.000
y	-0.361	7.941	-0.000
z	0.000	-0.000	5.639

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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