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	hartrees
Energy at 0K	-285.477945
Energy at 298.15K	-285.484337
HF Energy	-285.477945
Nuclear repulsion energy	223.905742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3160	0.60
2	A	3223	3121	3.97
3	A	3127	3028	9.51
4	A	3089	2991	9.20
5	A	3035	2939	14.84
6	A	1632	1581	34.68
7	A	1509	1462	41.86
8	A	1497	1450	12.71
9	A	1486	1439	6.81
10	A	1419	1374	0.55
11	A	1367	1324	5.85
12	A	1253	1214	21.83
13	A	1211	1173	7.62
14	A	1065	1031	1.99
15	A	1054	1021	5.26
16	A	1020	987	6.49
17	A	994	962	3.07
18	A	930	900	10.26
19	A	909	880	4.80
20	A	882	854	15.32
21	A	806	781	37.85
22	A	655	634	0.40
23	A	648	627	1.80
24	A	637	617	1.55
25	A	329	318	1.98
26	A	250	242	2.17
27	A	99	95	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	2.103	0.018	-0.000
H2	2.456	-0.521	-0.882
H3	2.539	1.015	-0.001
H4	2.456	-0.520	0.883
C5	0.617	0.111	-0.000
O6	-0.062	-1.050	0.000
N7	-1.425	-0.787	0.000
C8	-1.532	0.513	-0.000
H9	-2.514	0.963	-0.000
C10	-0.259	1.153	-0.000
H11	-0.041	2.207	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0922	1.0885	1.0922	1.4892	2.4147	3.6187	3.6690	4.7132	2.6212	3.0643
H2	1.0922		1.7734	1.7651	2.1350	2.7201	3.9883	4.2131	5.2611	3.3093	3.8018
H3	1.0885	1.7734		1.7734	2.1239	3.3215	4.3540	4.1016	5.0531	2.8014	2.8417
H4	1.0922	1.7651	1.7734		2.1350	2.7205	3.9885	4.2130	5.2609	3.3090	3.8011
C5	1.4892	2.1350	2.1239	2.1350		1.3453	2.2305	2.1864	3.2450	1.3615	2.1967
O6	2.4147	2.7201	3.3215	2.7205	1.3453		1.3876	2.1458	3.1724	2.2119	3.2570
N7	3.6187	3.9883	4.3540	3.9885	2.2305	1.3876		1.3046	2.0613	2.2630	3.2979
C8	3.6690	4.2131	4.1016	4.2130	2.1864	2.1458	1.3046		1.0801	1.4244	2.2563
H9	4.7132	5.2611	5.0531	5.2609	3.2450	3.1724	2.0613	1.0801		2.2627	2.7681
C10	2.6212	3.3093	2.8014	3.3090	1.3615	2.2119	2.2630	1.4244	2.2627		1.0762
H11	3.0643	3.8018	2.8417	3.8011	2.1967	3.2570	3.2979	2.2563	2.7681	1.0762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.746	C1	C5	C10	133.650
H2	C1	H3	108.825	H2	C1	H4	107.820
H2	C1	C5	110.658	H3	C1	H4	108.824
H3	C1	C5	109.994	H4	C1	C5	110.658
C5	O6	N7	109.394	C5	C10	C8	103.381
C5	C10	H11	128.238	O6	C5	C10	109.604
O6	N7	C8	105.656	N7	C8	H9	119.329
N7	C8	C10	111.965	C8	C10	H11	128.382
H9	C8	C10	128.706

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

using model chemistry: TPSSh/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	-0.208
2	H	0.097
3	H	0.086
4	H	0.097
5	C	0.186
6	O	-0.116
7	N	-0.099
8	C	-0.026
9	H	0.104
10	C	-0.228
11	H	0.108

	x	y	z	Total
	1.927	2.515	-0.000	3.168
CHELPG
AIM
ESP

	x	y	z
x	10.391	-0.355	0.000
y	-0.355	7.993	-0.000
z	0.000	-0.000	5.100

<r²>	135.727
(<r²>)^1/2	11.650

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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