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	hartrees
Energy at 0K	-283.647290
Energy at 298.15K	-283.653611
HF Energy	-283.647290
Nuclear repulsion energy	220.876811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3324	3148	2.42
2	A	3254	3083	1.19
3	A	3140	2975	1.67
4	A	3132	2967	1.56
5	A	3063	2901	2.41
6	A	1656	1569	35.93
7	A	1550	1468	18.08
8	A	1533	1452	10.58
9	A	1486	1408	26.85
10	A	1473	1395	5.10
11	A	1369	1297	9.29
12	A	1248	1183	23.02
13	A	1230	1165	13.34
14	A	1124	1064	12.47
15	A	1061	1005	6.57
16	A	1052	996	2.88
17	A	986	934	5.45
18	A	963	912	0.68
19	A	945	896	5.22
20	A	892	845	11.80
21	A	876	829	53.24
22	A	670	635	1.19
23	A	661	626	0.65
24	A	625	592	1.27
25	A	323	305	2.76
26	A	249	235	4.69
27	A	47	44	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.124	0.014	-0.000
H2	2.470	-0.528	-0.886
H3	2.555	1.016	-0.000
H4	2.470	-0.527	0.886
C5	0.636	0.101	-0.000
O6	-0.066	-1.087	-0.000
N7	-1.498	-0.771	0.001
C8	-1.530	0.549	-0.000
H9	-2.486	1.046	-0.001
C10	-0.230	1.150	0.000
H11	0.008	2.198	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0943	1.0912	1.0943	1.4908	2.4512	3.7064	3.6936	4.7245	2.6138	3.0411
H2	1.0943		1.7822	1.7715	2.1315	2.7435	4.0730	4.2363	5.2747	3.2998	3.7784
H3	1.0912	1.7822		1.7822	2.1265	3.3606	4.4301	4.1123	5.0416	2.7883	2.8082
H4	1.0943	1.7715	1.7822		2.1315	2.7438	4.0729	4.2365	5.2749	3.2996	3.7781
C5	1.4908	2.1315	2.1265	2.1315		1.3794	2.3053	2.2123	3.2620	1.3603	2.1890
O6	2.4512	2.7435	3.3606	2.7438	1.3794		1.4664	2.1956	3.2257	2.2427	3.2851
N7	3.7064	4.0730	4.4301	4.0729	2.3053	1.4664		1.3209	2.0685	2.3022	3.3290
C8	3.6936	4.2363	4.1123	4.2365	2.2123	2.1956	1.3209		1.0771	1.4327	2.2546
H9	4.7245	5.2747	5.0416	5.2749	3.2620	3.2257	2.0685	1.0771		2.2588	2.7469
C10	2.6138	3.2998	2.7883	3.2996	1.3603	2.2427	2.3022	1.4327	2.2588		1.0742
H11	3.0411	3.7784	2.8082	3.7781	2.1890	3.2851	3.3290	2.2546	2.7469	1.0742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.248	C1	C5	C10	132.867
H2	C1	H3	109.265	H2	C1	H4	108.078
H2	C1	C5	110.134	H3	C1	H4	109.264
H3	C1	C5	109.930	H4	C1	C5	110.135
C5	O6	N7	108.170	C5	C10	C8	104.731
C5	C10	H11	127.702	O6	C5	C10	109.885
O6	N7	C8	103.822	N7	C8	H9	118.868
N7	C8	C10	113.392	C8	C10	H11	127.567
H9	C8	C10	127.739

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

using model chemistry: M06-2X/3-21G*

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	-0.621
2	H	0.246
3	H	0.225
4	H	0.246
5	C	0.353
6	O	-0.407
7	N	-0.209
8	C	0.045
9	H	0.257
10	C	-0.356
11	H	0.221

	x	y	z	Total
	1.933	2.972	-0.001	3.545
CHELPG
AIM
ESP

	x	y	z
x	8.613	-0.462	0.000
y	-0.462	6.646	-0.001
z	0.000	-0.001	3.116

<r²>	138.546
(<r²>)^1/2	11.771

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

using model chemistry: M06-2X/3-21G*

States and conformations

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