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	hartrees
Energy at 0K	-285.292818
Energy at 298.15K	-285.299324
Nuclear repulsion energy	224.103068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	3164	0.31
2	A	3302	3142	0.05
3	A	3190	3035	4.53
4	A	3154	3001	10.30
5	A	3082	2933	14.09
6	A	1656	1576	26.98
7	A	1529	1455	3.54
8	A	1510	1437	22.56
9	A	1497	1425	8.57
10	A	1472	1401	38.47
11	A	1421	1352	0.82
12	A	1315	1252	1.72
13	A	1188	1130	15.58
14	A	1102	1049	8.96
15	A	1069	1017	3.72
16	A	1048	997	2.68
17	A	991	943	8.46
18	A	981	934	10.28
19	A	927	882	15.78
20	A	886	843	0.47
21	A	797	759	41.48
22	A	672	640	4.92
23	A	672	639	0.26
24	A	622	592	4.53
25	A	338	322	6.79
26	A	277	263	5.12
27	A	131	124	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.123	0.024	0.000
H2	2.514	0.536	0.883
H3	2.490	-1.002	-0.001
H4	2.514	0.538	-0.882
C5	-1.480	0.568	0.000
O6	-1.367	-0.764	0.000
N7	-0.029	-1.103	-0.000
C8	0.632	0.029	-0.000
C9	-0.255	1.145	-0.000
H10	-0.010	2.195	-0.000
H11	-2.487	0.958	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0929	1.0900	1.0929	3.6440	3.5779	2.4292	1.4904	2.6284	3.0427	4.7031
H2	1.0929		1.7737	1.7647	4.0913	4.1874	3.1517	2.1396	2.9698	3.1471	5.0960
H3	1.0900	1.7737		1.7738	4.2700	3.8651	2.5217	2.1250	3.4849	4.0581	5.3492
H4	1.0929	1.7647	1.7738		4.0910	4.1880	3.1526	2.1396	2.9689	3.1454	5.0956
C5	3.6440	4.0913	4.2700	4.0910		1.3369	2.2133	2.1804	1.3543	2.1923	1.0792
O6	3.5779	4.1874	3.8651	4.1880	1.3369		1.3803	2.1512	2.2091	3.2547	2.0537
N7	2.4292	3.1517	2.5217	3.1526	2.2133	1.3803		1.3112	2.2589	3.2972	3.2072
C8	1.4904	2.1396	2.1250	2.1396	2.1804	2.1512	1.3112		1.4253	2.2583	3.2544
C9	2.6284	2.9698	3.4849	2.9689	1.3543	2.2091	2.2589	1.4253		1.0778	2.2397
H10	3.0427	3.1471	4.0581	3.1454	2.1923	3.2547	3.2972	2.2583	1.0778		2.7682
H11	4.7031	5.0960	5.3492	5.0956	1.0792	2.0537	3.2072	3.2544	2.2397	2.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.106	C1	C8	C9	128.693
H2	C1	H3	108.691	H2	C1	H4	107.672
H2	C1	C8	110.899	H3	C1	H4	108.694
H3	C1	C8	109.911	H4	C1	C8	110.899
C5	O6	N7	109.071	C5	C9	C8	103.306
C5	C9	H10	128.325	O6	C5	C9	110.338
O6	C5	H11	116.020	O6	N7	C8	106.084
N7	C8	C9	111.201	C8	C9	H10	128.369
C9	C5	H11	133.642

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

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	-0.449
2	H	0.157
3	H	0.171
4	H	0.157
5	C	0.184
6	O	-0.333
7	N	-0.212
8	C	0.275
9	C	-0.258
10	H	0.143
11	H	0.164

	x	y	z	Total
	0.509	2.935	0.000	2.979
CHELPG
AIM
ESP

<r²>	135.688
(<r²>)^1/2	11.649

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

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

States and conformations

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