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	hartrees
Energy at 0K	-285.294658
Energy at 298.15K	-285.301090
Nuclear repulsion energy	224.668883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3322	3161	0.17
2	A	3284	3124	3.17
3	A	3190	3036	6.52
4	A	3154	3001	6.12
5	A	3083	2933	11.96
6	A	1678	1597	36.27
7	A	1560	1485	46.31
8	A	1503	1430	7.98
9	A	1489	1416	8.45
10	A	1426	1357	1.54
11	A	1401	1333	8.12
12	A	1296	1233	21.99
13	A	1232	1172	9.62
14	A	1072	1020	2.11
15	A	1070	1018	4.95
16	A	1040	989	14.78
17	A	1027	978	0.95
18	A	965	918	6.53
19	A	936	891	15.63
20	A	917	872	4.55
21	A	811	772	34.51
22	A	672	640	0.37
23	A	656	625	2.96
24	A	652	621	0.46
25	A	336	320	2.32
26	A	254	242	2.19
27	A	93	89	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-2.098	0.015	-0.000
H2	-2.452	-0.525	0.882
H3	-2.540	1.010	-0.000
H4	-2.452	-0.525	-0.882
C5	-0.618	0.112	0.000
O6	0.065	-1.045	0.000
N7	1.423	-0.789	-0.000
C8	1.525	0.514	-0.000
H9	2.510	0.961	0.000
C10	0.260	1.152	0.000
H11	0.038	2.207	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0930	1.0897	1.0930	1.4831	2.4082	3.6109	3.6569	4.7033	2.6176	3.0604
H2	1.0930		1.7729	1.7645	2.1324	2.7173	3.9824	4.2039	5.2536	3.3080	3.7996
H3	1.0897	1.7729		1.7729	2.1220	3.3182	4.3522	4.0952	5.0497	2.8034	2.8420
H4	1.0930	1.7645	1.7729		2.1324	2.7172	3.9823	4.2038	5.2535	3.3081	3.7997
C5	1.4831	2.1324	2.1220	2.1324		1.3430	2.2305	2.1802	3.2405	1.3611	2.1951
O6	2.4082	2.7173	3.3182	2.7172	1.3430		1.3814	2.1358	3.1620	2.2055	3.2514
N7	3.6109	3.9824	4.3522	3.9823	2.2305	1.3814		1.3075	2.0603	2.2631	3.3004
C8	3.6569	4.2039	4.0952	4.2038	2.1802	2.1358	1.3075		1.0811	1.4169	2.2529
H9	4.7033	5.2536	5.0497	5.2535	3.2405	3.1620	2.0603	1.0811		2.2578	2.7676
C10	2.6176	3.3080	2.8034	3.3081	1.3611	2.2055	2.2631	1.4169	2.2578		1.0775
H11	3.0604	3.7996	2.8420	3.7997	2.1951	3.2514	3.3004	2.2529	2.7676	1.0775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.803	C1	C5	C10	133.903
H2	C1	H3	108.627	H2	C1	H4	107.645
H2	C1	C5	110.831	H3	C1	H4	108.631
H3	C1	C5	110.194	H4	C1	C5	110.829
C5	O6	N7	109.904	C5	C10	C8	103.386
C5	C10	H11	127.971	O6	C5	C10	109.294
O6	N7	C8	105.147	N7	C8	H9	118.902
N7	C8	C10	112.270	C8	C10	H11	128.643
H9	C8	C10	128.828

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

using model chemistry: mPW1PW91/6-31G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.454
2	H	0.173
3	H	0.158
4	H	0.173
5	C	0.378
6	O	-0.366
7	N	-0.168
8	C	0.078
9	H	0.156
10	C	-0.269
11	H	0.142

	x	y	z	Total
	-1.948	2.570	-0.000	3.225
CHELPG
AIM
ESP

<r²>	134.722
(<r²>)^1/2	11.607

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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