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	hartrees
Energy at 0K	-283.633927
Energy at 298.15K	-283.640681
HF Energy	-283.633927
Nuclear repulsion energy	226.523711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3115	0.24
2	A	3439	3090	8.71
3	A	3310	2974	15.68
4	A	3284	2951	13.25
5	A	3222	2895	16.36
6	A	1822	1637	37.53
7	A	1714	1540	83.70
8	A	1631	1465	7.00
9	A	1619	1455	5.90
10	A	1564	1405	4.61
11	A	1513	1360	12.96
12	A	1384	1244	34.74
13	A	1323	1189	13.73
14	A	1177	1058	4.14
15	A	1151	1034	9.83
16	A	1120	1006	10.33
17	A	1104	992	0.85
18	A	1052	945	19.47
19	A	1045	939	2.19
20	A	1008	906	21.83
21	A	889	799	46.13
22	A	713	640	4.35
23	A	705	634	0.93
24	A	698	627	1.51
25	A	359	322	2.59
26	A	276	248	2.46
27	A	131	118	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	2.094	0.010	-0.000
H2	2.435	-0.528	-0.877
H3	2.536	0.998	-0.001
H4	2.435	-0.527	0.877
C5	0.607	0.110	-0.000
O6	-0.069	-1.029	0.000
N7	-1.411	-0.776	-0.000
C8	-1.523	0.500	-0.000
H9	-2.499	0.942	-0.000
C10	-0.251	1.145	0.000
H11	-0.034	2.191	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0843	1.0819	1.0843	1.4901	2.4001	3.5915	3.6498	4.6863	2.6047	3.0461
H2	1.0843		1.7625	1.7539	2.1259	2.7007	3.9524	4.1828	5.2230	3.2841	3.7760
H3	1.0819	1.7625		1.7625	2.1239	3.3014	4.3272	4.0899	5.0358	2.7914	2.8334
H4	1.0843	1.7539	1.7625		2.1259	2.7010	3.9527	4.1827	5.2229	3.2837	3.7754
C5	1.4901	2.1259	2.1239	2.1259		1.3249	2.2034	2.1654	3.2155	1.3442	2.1772
O6	2.4001	2.7007	3.3014	2.7010	1.3249		1.3650	2.1100	3.1288	2.1815	3.2203
N7	3.5915	3.9524	4.3272	3.9527	2.2034	1.3650		1.2807	2.0335	2.2433	3.2706
C8	3.6498	4.1828	4.0899	4.1827	2.1654	2.1100	1.2807		1.0714	1.4260	2.2533
H9	4.6863	5.2230	5.0358	5.2229	3.2155	3.1288	2.0335	1.0714		2.2571	2.7638
C10	2.6047	3.2841	2.7914	3.2837	1.3442	2.1815	2.2433	1.4260	2.2571		1.0685
H11	3.0461	3.7760	2.8334	3.7754	2.1772	3.2203	3.2706	2.2533	2.7638	1.0685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.868	C1	C5	C10	133.495
H2	C1	H3	108.911	H2	C1	H4	107.956
H2	C1	C5	110.340	H3	C1	H4	108.910
H3	C1	C5	110.328	H4	C1	C5	110.339
C5	O6	N7	109.988	C5	C10	C8	102.793
C5	C10	H11	128.581	O6	C5	C10	109.637
O6	N7	C8	105.744	N7	C8	H9	119.397
N7	C8	C10	111.838	C8	C10	H11	128.626
H9	C8	C10	128.765

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

using model chemistry: HF/6-31G*

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	-0.530
2	H	0.205
3	H	0.191
4	H	0.205
5	C	0.458
6	O	-0.476
7	N	-0.141
8	C	0.049
9	H	0.227
10	C	-0.410
11	H	0.221

	x	y	z	Total
	1.853	2.887	0.000	3.430
CHELPG	1.809	2.855	0.001	3.380
AIM
ESP	1.826	2.868	0.001	3.400

	x	y	z
x	8.371	-0.515	0.000
y	-0.515	6.948	0.001
z	0.000	0.001	3.768

<r²>	133.684
(<r²>)^1/2	11.562

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

using model chemistry: HF/6-31G*

States and conformations

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