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	hartrees
Energy at 0K	-285.362402
Energy at 298.15K	-285.368754
HF Energy	-285.362402
Nuclear repulsion energy	225.330893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3151	0.15
2	A	3268	3124	3.00
3	A	3169	3029	7.18
4	A	3135	2998	6.17
5	A	3070	2935	11.36
6	A	1672	1598	42.29
7	A	1554	1485	51.92
8	A	1498	1432	8.73
9	A	1476	1411	8.26
10	A	1424	1361	0.91
11	A	1395	1334	9.05
12	A	1290	1233	26.47
13	A	1231	1177	9.27
14	A	1073	1026	3.16
15	A	1065	1018	3.57
16	A	1040	994	12.18
17	A	1026	981	0.86
18	A	964	922	8.32
19	A	939	898	16.48
20	A	915	874	3.97
21	A	797	762	41.72
22	A	671	641	0.33
23	A	662	633	0.16
24	A	657	628	2.91
25	A	342	327	2.15
26	A	251	240	2.59
27	A	34	33	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	2.095	0.013	0.000
H2	2.443	-0.525	-0.881
H3	2.535	1.007	-0.000
H4	2.443	-0.524	0.882
C5	0.617	0.112	-0.000
O6	-0.065	-1.042	0.000
N7	-1.425	-0.784	-0.000
C8	-1.520	0.515	0.000
H9	-2.501	0.961	0.000
C10	-0.256	1.144	-0.000
H11	-0.032	2.195	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0897	1.0874	1.0897	1.4814	2.4035	3.6089	3.6495	4.6925	2.6088	3.0467
H2	1.0897		1.7697	1.7633	2.1252	2.7077	3.9753	4.1906	5.2369	3.2934	3.7811
H3	1.0874	1.7697		1.7698	2.1175	3.3106	4.3466	4.0853	5.0367	2.7949	2.8287
H4	1.0897	1.7633	1.7698		2.1252	2.7081	3.9756	4.1905	5.2368	3.2931	3.7807
C5	1.4814	2.1252	2.1175	2.1252		1.3397	2.2294	2.1744	3.2313	1.3520	2.1818
O6	2.4035	2.7077	3.3106	2.7081	1.3397		1.3845	2.1308	3.1538	2.1944	3.2368
N7	3.6089	3.9753	4.3466	3.9756	2.2294	1.3845		1.3019	2.0499	2.2546	3.2883
C8	3.6495	4.1906	4.0853	4.1905	2.1744	2.1308	1.3019		1.0777	1.4121	2.2445
H9	4.6925	5.2369	5.0367	5.2368	3.2313	3.1538	2.0499	1.0777		2.2524	2.7602
C10	2.6088	3.2934	2.7949	3.2931	1.3520	2.1944	2.2546	1.4121	2.2524		1.0743
H11	3.0467	3.7811	2.8287	3.7807	2.1818	3.2368	3.2883	2.2445	2.7602	1.0743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.764	C1	C5	C10	134.015
H2	C1	H3	108.761	H2	C1	H4	108.011
H2	C1	C5	110.575	H3	C1	H4	108.761
H3	C1	C5	110.096	H4	C1	C5	110.576
C5	O6	N7	109.832	C5	C10	C8	103.728
C5	C10	H11	127.747	O6	C5	C10	109.221
O6	N7	C8	104.929	N7	C8	H9	118.656
N7	C8	C10	112.290	C8	C10	H11	128.524
H9	C8	C10	129.055

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.226
2	H	0.104
3	H	0.093
4	H	0.104
5	C	0.188
6	O	-0.114
7	N	-0.078
8	C	-0.066
9	H	0.121
10	C	-0.265
11	H	0.139

	x	y	z	Total
	1.953	2.536	-0.001	3.201
CHELPG
AIM
ESP

	x	y	z
x	9.985	-0.369	0.000
y	-0.369	7.883	-0.000
z	0.000	-0.000	5.090

<r²>	134.362
(<r²>)^1/2	11.591

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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