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	hartrees
Energy at 0K	-285.359308
Energy at 298.15K	-285.365688
Nuclear repulsion energy	223.398697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3153	0.36
2	A	3256	3120	4.98
3	A	3151	3018	9.30
4	A	3114	2983	9.36
5	A	3058	2930	14.27
6	A	1654	1585	32.54
7	A	1531	1467	40.82
8	A	1517	1453	10.86
9	A	1504	1441	7.35
10	A	1442	1381	1.25
11	A	1385	1326	6.47
12	A	1270	1216	22.32
13	A	1224	1173	8.18
14	A	1081	1036	4.10
15	A	1064	1019	3.31
16	A	1033	989	8.07
17	A	1007	965	1.97
18	A	941	902	8.97
19	A	904	866	3.84
20	A	904	866	16.73
21	A	802	769	30.24
22	A	661	634	0.42
23	A	649	622	2.80
24	A	639	612	1.03
25	A	333	319	2.06
26	A	250	240	1.78
27	A	103	99	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	2.109	0.015	0.000
H2	2.467	-0.525	-0.884
H3	2.552	1.014	-0.000
H4	2.467	-0.524	0.884
C5	0.622	0.111	-0.000
O6	-0.064	-1.054	-0.000
N7	-1.440	-0.789	-0.000
C8	-1.531	0.520	0.000
H9	-2.513	0.975	0.000
C10	-0.258	1.154	-0.000
H11	-0.035	2.210	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0960	1.0928	1.0960	1.4900	2.4218	3.6391	3.6745	4.7212	2.6267	3.0683
H2	1.0960		1.7767	1.7680	2.1426	2.7330	4.0149	4.2259	5.2765	3.3208	3.8109
H3	1.0928	1.7767		1.7767	2.1304	3.3345	4.3801	4.1119	5.0653	2.8131	2.8495
H4	1.0960	1.7680	1.7767		2.1426	2.7334	4.0152	4.2258	5.2764	3.3205	3.8105
C5	1.4900	2.1426	2.1304	2.1426		1.3520	2.2501	2.1912	3.2526	1.3645	2.1994
O6	2.4218	2.7330	3.3345	2.7334	1.3520		1.4013	2.1514	3.1807	2.2160	3.2640
N7	3.6391	4.0149	4.3801	4.0152	2.2501	1.4013		1.3123	2.0650	2.2740	3.3119
C8	3.6745	4.2259	4.1119	4.2258	2.1912	2.1514	1.3123		1.0831	1.4214	2.2567
H9	4.7212	5.2765	5.0653	5.2764	3.2526	3.1807	2.0650	1.0831		2.2625	2.7692
C10	2.6267	3.3208	2.8131	3.3205	1.3645	2.2160	2.2740	1.4214	2.2625		1.0797
H11	3.0683	3.8109	2.8495	3.8105	2.1994	3.2640	3.3119	2.2567	2.7692	1.0797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.806	C1	C5	C10	133.866
H2	C1	H3	108.530	H2	C1	H4	107.524
H2	C1	C5	110.983	H3	C1	H4	108.529
H3	C1	C5	110.194	H4	C1	C5	110.984
C5	O6	N7	109.603	C5	C10	C8	103.708
C5	C10	H11	127.899	O6	C5	C10	109.327
O6	N7	C8	104.849	N7	C8	H9	118.786
N7	C8	C10	112.512	C8	C10	H11	128.393
H9	C8	C10	128.702

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

using model chemistry: B3LYPultrafine/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	-0.524
2	H	0.185
3	H	0.172
4	H	0.185
5	C	0.413
6	O	-0.363
7	N	-0.164
8	C	0.054
9	H	0.163
10	C	-0.269
11	H	0.147

	x	y	z	Total
	1.897	2.583	0.000	3.205
CHELPG
AIM
ESP

	x	y	z
x	9.326	-0.406	0.000
y	-0.406	7.197	0.000
z	0.000	0.000	3.854

<r²>	136.135
(<r²>)^1/2	11.668

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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