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	hartrees
Energy at 0K	-285.301999
Energy at 298.15K	-285.308489
Nuclear repulsion energy	223.983613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3323	3163	0.12
2	A	3302	3143	0.02
3	A	3186	3032	4.52
4	A	3151	2999	8.08
5	A	3079	2931	15.02
6	A	1648	1569	31.59
7	A	1522	1449	5.14
8	A	1503	1431	23.97
9	A	1491	1419	10.44
10	A	1466	1395	41.76
11	A	1416	1347	1.21
12	A	1310	1247	1.92
13	A	1183	1126	18.08
14	A	1097	1044	9.76
15	A	1067	1015	2.26
16	A	1044	994	2.38
17	A	988	940	5.84
18	A	974	927	14.52
19	A	925	880	15.10
20	A	886	844	0.71
21	A	792	754	57.21
22	A	671	639	4.88
23	A	669	637	0.00
24	A	617	588	4.68
25	A	339	323	7.13
26	A	275	262	5.93
27	A	125	119	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.124	0.024	0.000
H2	2.514	0.537	0.883
H3	2.494	-1.001	-0.000
H4	2.514	0.538	-0.883
C5	-1.482	0.569	-0.000
O6	-1.369	-0.763	0.000
N7	-0.030	-1.103	-0.000
C8	0.634	0.028	-0.000
C9	-0.254	1.144	-0.000
H10	-0.010	2.195	-0.000
H11	-2.488	0.959	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0931	1.0903	1.0931	3.6472	3.5810	2.4312	1.4904	2.6291	3.0438	4.7065
H2	1.0931		1.7744	1.7661	4.0924	4.1890	3.1527	2.1385	2.9684	3.1459	5.0971
H3	1.0903	1.7744		1.7744	4.2748	3.8702	2.5257	2.1260	3.4867	4.0600	5.3541
H4	1.0931	1.7661	1.7744		4.0924	4.1891	3.1529	2.1385	2.9682	3.1455	5.0971
C5	3.6472	4.0924	4.2748	4.0924		1.3373	2.2145	2.1839	1.3558	2.1931	1.0793
O6	3.5810	4.1890	3.8702	4.1891	1.3373		1.3815	2.1536	2.2096	3.2553	2.0542
N7	2.4312	3.1527	2.5257	3.1529	2.2145	1.3815		1.3114	2.2584	3.2975	3.2087
C8	1.4904	2.1385	2.1260	2.1385	2.1839	2.1536	1.3114		1.4264	2.2600	3.2581
C9	2.6291	2.9684	3.4867	2.9682	1.3558	2.2096	2.2584	1.4264		1.0783	2.2419
H10	3.0438	3.1459	4.0600	3.1455	2.1931	3.2553	3.2975	2.2600	1.0783		2.7695
H11	4.7065	5.0971	5.3541	5.0971	1.0793	2.0542	3.2087	3.2581	2.2419	2.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.256	C1	C8	C9	128.661
H2	C1	H3	108.714	H2	C1	H4	107.775
H2	C1	C8	110.801	H3	C1	H4	108.714
H3	C1	C8	109.964	H4	C1	C8	110.802
C5	O6	N7	109.071	C5	C9	C8	103.402
C5	C9	H10	128.209	O6	C5	C9	110.259
O6	C5	H11	116.025	O6	N7	C8	106.185
N7	C8	C9	111.083	C8	C9	H10	128.389
C9	C5	H11	133.716

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: mPW1PW91/6-31+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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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	-0.752
2	H	0.187
3	H	0.200
4	H	0.187
5	C	-0.083
6	O	0.001
7	N	-0.284
8	C	0.084
9	C	0.099
10	H	0.178
11	H	0.183

	x	y	z	Total
	0.578	3.094	0.000	3.147
CHELPG
AIM
ESP

<r²>	136.335
(<r²>)^1/2	11.676

All results from a given calculation for C4H5NO (3-Methylisoxazole)

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

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)