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	hartrees
Energy at 0K	-51.430895
Energy at 298.15K	-51.437205
Nuclear repulsion energy	115.811121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3156	0.27
2	A	3229	3118	3.86
3	A	3150	3042	17.70
4	A	3119	3012	17.24
5	A	3058	2953	19.62
6	A	1638	1582	36.66
7	A	1517	1465	45.71
8	A	1486	1435	10.07
9	A	1475	1424	9.38
10	A	1412	1364	2.01
11	A	1362	1315	7.41
12	A	1256	1213	27.69
13	A	1198	1157	12.13
14	A	1056	1020	5.99
15	A	1044	1008	5.39
16	A	1010	975	8.81
17	A	987	954	1.88
18	A	916	885	7.89
19	A	908	877	4.28
20	A	890	860	17.76
21	A	829	801	62.01
22	A	645	623	0.41
23	A	632	611	2.10
24	A	616	595	0.85
25	A	320	309	2.31
26	A	245	237	3.09
27	A	107	103	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-2.101	0.033	0.000
H2	-2.463	-0.506	0.893
H3	-2.528	1.048	-0.000
H4	-2.463	-0.507	-0.892
C5	-0.592	0.113	0.000
O6	0.087	-1.067	-0.000
N7	1.482	-0.817	0.000
C8	1.592	0.505	-0.000
H9	2.593	0.940	-0.000
C10	0.310	1.168	-0.000
H11	0.093	2.234	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1036	1.1006	1.1036	1.5116	2.4494	3.6827	3.7233	4.7809	2.6652	3.1078
H2	1.1036		1.7932	1.7846	2.1636	2.7598	4.0568	4.2734	5.3338	3.3600	3.8519
H3	1.1006	1.7932		1.7933	2.1498	3.3628	4.4218	4.1551	5.1214	2.8403	2.8765
H4	1.1036	1.7846	1.7933		2.1634	2.7592	4.0566	4.2733	5.3338	3.3601	3.8521
C5	1.5116	2.1636	2.1498	2.1634		1.3608	2.2725	2.2187	3.2903	1.3882	2.2288
O6	2.4494	2.7598	3.3628	2.7592	1.3608		1.4169	2.1754	3.2098	2.2454	3.3001
N7	3.6827	4.0568	4.4218	4.0566	2.2725	1.4169		1.3259	2.0783	2.3045	3.3514
C8	3.7233	4.2734	4.1551	4.2733	2.2187	2.1754	1.3259		1.0914	1.4431	2.2880
H9	4.7809	5.3338	5.1214	5.3338	3.2903	3.2098	2.0783	1.0914		2.2938	2.8143
C10	2.6652	3.3600	2.8403	3.3601	1.3882	2.2454	2.3045	1.4431	2.2938		1.0876
H11	3.1078	3.8519	2.8765	3.8521	2.2288	3.3001	3.3514	2.2880	2.8143	1.0876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.929	C1	C5	C10	133.543
H2	C1	H3	108.883	H2	C1	H4	107.903
H2	C1	C5	110.679	H3	C1	H4	108.887
H3	C1	C5	109.767	H4	C1	C5	110.668
C5	O6	N7	109.784	C5	C10	C8	103.174
C5	C10	H11	127.967	O6	C5	C10	109.528
O6	N7	C8	104.915	N7	C8	H9	118.261
N7	C8	C10	112.599	C8	C10	H11	128.859
H9	C8	C10	129.141

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

using model chemistry: B3LYP/CEP-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	-0.345
2	H	0.167
3	H	0.173
4	H	0.167
5	C	-0.326
6	O	-0.039
7	N	0.093
8	C	-0.595
9	H	0.308
10	C	0.053
11	H	0.343

	x	y	z	Total
	-1.964	2.749	-0.000	3.379
CHELPG
AIM
ESP

	x	y	z
x	9.847	0.346	0.003
y	0.346	7.508	0.000
z	0.003	0.000	4.326

<r²>	112.897
(<r²>)^1/2	10.625

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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