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	hartrees
Energy at 0K	-285.075196
Energy at 298.15K	-285.081628
HF Energy	-285.075196
Nuclear repulsion energy	224.515231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	3162	0.25
2	A	3279	3131	2.07
3	A	3180	3037	6.07
4	A	3144	3002	4.58
5	A	3073	2934	12.46
6	A	1668	1593	40.23
7	A	1554	1483	52.94
8	A	1490	1422	9.42
9	A	1476	1409	10.11
10	A	1416	1352	1.50
11	A	1391	1328	9.00
12	A	1288	1229	24.71
13	A	1224	1169	11.25
14	A	1065	1017	2.83
15	A	1061	1013	3.05
16	A	1035	988	13.37
17	A	1020	974	2.13
18	A	960	917	6.25
19	A	931	889	15.91
20	A	914	872	6.54
21	A	802	766	46.97
22	A	671	641	0.20
23	A	652	622	2.40
24	A	649	620	0.24
25	A	337	322	2.50
26	A	252	241	2.65
27	A	100	95	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-2.077	0.017	0.001
H2	-2.452	-0.172	1.009
H3	-2.467	0.973	-0.347
H4	-2.441	-0.775	-0.656
C5	-0.615	0.049	-0.002
O6	0.141	-1.072	-0.001
N7	1.425	-0.724	0.001
C8	1.469	0.568	0.001
H9	2.362	1.097	-0.001
C10	0.215	1.101	-0.000
H11	-0.052	2.104	0.001

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0924	1.0891	1.0914	1.4624	2.4708	3.5793	3.5884	4.5681	2.5348	2.9076
H2	1.0924		1.7748	1.7708	2.1087	2.9244	4.0435	4.1158	5.0798	3.1227	3.4582
H3	1.0891	1.7748		1.7753	2.0981	3.3319	4.2597	3.9717	4.8424	2.7067	2.6891
H4	1.0914	1.7708	1.7753		2.1074	2.6802	3.9215	4.1860	5.1960	3.3165	3.7979
C5	1.4624	2.1087	2.0981	2.1074		1.3519	2.1812	2.1475	3.1557	1.3394	2.1302
O6	2.4708	2.9244	3.3319	2.6802	1.3519		1.3303	2.1106	3.1044	2.1738	3.1812
N7	3.5793	4.0435	4.2597	3.9215	2.1812	1.3303		1.2931	2.0480	2.1893	3.1896
C8	3.5884	4.1158	3.9717	4.1860	2.1475	2.1106	1.2931		1.0376	1.3624	2.1606
H9	4.5681	5.0798	4.8424	5.1960	3.1557	3.1044	2.0480	1.0376		2.1469	2.6146
C10	2.5348	3.1227	2.7067	3.3165	1.3394	2.1738	2.1893	1.3624	2.1469		1.0376
H11	2.9076	3.4582	2.6891	3.7979	2.1302	3.1812	3.1896	2.1606	2.6146	1.0376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	122.739	C1	C5	C10	129.518
H2	C1	H3	108.892	H2	C1	H4	108.358
H2	C1	C5	110.412	H3	C1	H4	109.003
H3	C1	C5	109.765	H4	C1	C5	110.371
C5	O6	N7	108.821	C5	C10	C8	105.278
C5	C10	H11	126.854	O6	C5	C10	107.742
O6	N7	C8	107.121	N7	C8	H9	122.599
N7	C8	C10	111.037	C8	C10	H11	127.868
H9	C8	C10	126.363

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

using model chemistry: HSEh1PBE/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	-0.696
2	H	0.199
3	H	0.184
4	H	0.199
5	C	0.021
6	O	-0.024
7	N	-0.253
8	C	-0.193
9	H	0.178
10	C	0.214
11	H	0.172

	x	y	z	Total
	-2.069	2.718	-0.000	3.416
CHELPG
AIM
ESP

	x	y	z
x	10.104	0.289	-0.000
y	0.289	8.163	0.000
z	-0.000	0.000	5.423

<r²>	135.439
(<r²>)^1/2	11.638

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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